Investigation of sodalites for conditioning halide salts (NaCl and NaI): Comparison of two synthesis routes

Energy Technology Data Exchange (ETDEWEB)

Bardez, Isabelle; Campayo, Lionel; Rigaud, Danielle; Chartier, Myriam; Calvet, Aurelie [CEA, Laboratoire d' Etudes des Materiaux Ceramiques pour le Conditionnement, Site de Marcoule, Batiment 208, B.P. 17171, 30207 Bagnols sur Ceze cedex (France)

2008-07-01

Sodalites with the general formula Na{sub 8}Al{sub 6}Si{sub 6}O{sub 24}X{sub 2} (where X = Cl or I) were investigated for ceramic conditioning of halide salts (NaCl and NaI). Because of the tendency of halides to volatilize at high temperature, two synthesis routes were tested to optimize the halide content in the sodalite phase. The first is based on heating at high temperature of a [nepheline NaAlSiO{sub 4} + salt] mixture prepared by a dry process. The second, performed at low temperature, consists of the reaction in aqueous media between kaolinite (Al{sub 2}Si{sub 2}O{sub 5}(OH){sub 4}), sodium hydroxide (NaOH) and the salt. The present study compares these two syntheses and examines differences between chloro-sodalite and iodo-sodalite based on X-ray diffraction and infrared spectroscopy. The next step will consist in sintering the resulting powder samples to obtain dense ceramics. (authors)

Observation of vapor pressure enhancement of rare-earth metal-halide salts in the temperature range relevant to metal-halide lamps

Energy Technology Data Exchange (ETDEWEB)

Curry, J. J.; Henins, A.; Hardis, J. E. [National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States); Estupinan, E. G. [Osram Sylvania Inc., Beverly, Massachusetts 01915 (United States); Lapatovich, W. P. [Independent Consultant, 51 Pye Brook Lane, Boxford, Massachusetts 01921 (United States); Shastri, S. D. [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

2012-02-20

Total vapor-phase densities of Dy in equilibrium with a DyI{sub 3}/InI condensate and Tm in equilibrium with a TmI{sub 3}/TlI condensate have been measured for temperatures between 900 K and 1400 K. The measurements show strong enhancements in rare-earth vapor densities compared to vapors in equilibrium with the pure rare-earth metal-halides. The measurements were made with x-ray induced fluorescence on the sector 1-ID beam line at the Advanced Photon Source. The temperature range and salt mixtures are relevant to the operation of metal-halide high-intensity discharge lamps.

Organometallic halide perovskite single crystals having low deffect density and methods of preparation thereof

KAUST Repository

Bakr, Osman M.

2016-02-18

The present disclosure presents a method of making a single crystal organometallic halide perovskites, with the formula: AMX3, wherein A is an organic cation, M is selected from the group consisting of: Pb, Sn, Cu, Ni, Co, Fe, Mn, Pd, Cd, Ge, and Eu, and X is a halide. The method comprises the use of two reservoirs containing different precursors and allowing the vapor diffusion from one reservoir to the other one. A solar cell comprising said crystal is also disclosed.

Correlations between entropy and volume of melting in halide salts

International Nuclear Information System (INIS)

Akdeniz, Z.; Tosi, M.P.

1991-09-01

Melting parameters and transport coefficients in the melt are collated for halides of monovalent, divalent and trivalent metals. A number of systems show a deficit of entropy of melting relative to the linear relationships between entropy change and relative volume change on melting that are found to be approximately obeyed by a majority of halides. These behaviours are discussed on the basis of structural and transport data. The deviating systems are classified into three main classes, namely (i) fast-ion conductors in the high-temperature crystal phase such as AgI, (ii) strongly structured network-like systems such as ZnCl 2 , and (iii) molecular systems melting into associated molecular liquids such as SbCl 3 . (author). 35 refs, 1 fig., 3 tabs

Radiophotoluminescence of alkali-halide crystals stimulated by Bessel laser beam

CERN Document Server

Lyakh, V V; Kochubey, D I; Gyunsburg, K E; Zvezdova, N P; Kochubey, D I; Sedova, Y G; Koronkevich, V P; Poleschuk, A G; Sedukhin, A G

2000-01-01

A new approach to realization of optimal high-resolution reading of deep X-ray images in X-ray-sensitive materials on the base of alkali-halide crystals modified with admixtures has been suggested and investigated experimentally. A possibility to use diffraction axicons with ring aperture for forming micron bright light beams (spatially truncated Bessel beams) which can efficiently de-excite radiophotoluminescence centers lying at large depth in crystals is also presented.

Nanostructure of propylammonium nitrate in the presence of poly(ethylene oxide) and halide salts

Science.gov (United States)

Stefanovic, Ryan; Webber, Grant B.; Page, Alister J.

2018-05-01

Nanoscale structure of protic ionic liquids is critical to their utility as molecular electrochemical solvents since it determines the capacity to dissolve salts and polymers such as poly(ethylene oxide) (PEO). Here we use quantum chemical molecular dynamics simulations to investigate the impact of dissolved halide anions on the nanostructure of an archetypal nanostructured protic ionic liquid, propylammonium nitrate (PAN), and how this impacts the solvation of a model PEO polymer. At the molecular level, PAN is nanostructured, consisting of charged/polar and uncharged/nonpolar domains. The charged domain consists of the cation/anion charge groups, and is formed by their electrostatic interaction. This domain solvophobically excludes the propyl chains on the cation, which form a distinct, self-assembled nonpolar domain within the liquid. Our simulations demonstrate that the addition of Cl- and Br- anions to PAN disrupts the structure within the PAN charged domain due to competition between nitrate and halide anions for the ammonium charge centre. This disruption increases with halide concentration (up to 10 mol. %). However, at these concentrations, halide addition has little effect on the structure of the PAN nonpolar domain. Addition of PEO to pure PAN also disrupts the structure within the charged domain of the liquid due to hydrogen bonding between the charge groups and the terminal PEO hydroxyl groups. There is little other association between the PEO structure and the surrounding ionic liquid solvent, with strong PEO self-interaction yielding a compact, coiled polymer morphology. Halide addition results in greater association between the ionic liquid charge centres and the ethylene oxide components of the PEO structure, resulting in reduced conformational flexibility, compared to that observed in pure PAN. Similarly, PEO self-interactions increase in the presence of Cl- and Br- anions, compared to PAN, indicating that the addition of halide salts to PAN

Barium iodide and strontium iodide crystals and scintillators implementing the same

Science.gov (United States)

Payne, Stephen A.; Cherepy, Nerine; Pedrini, Christian; Burger, Arnold

2016-09-13

In one embodiment, a crystal includes at least one metal halide; and an activator dopant comprising ytterbium. In another general embodiment, a scintillator optic includes: at least one metal halide doped with a plurality of activators, the plurality of activators comprising: a first activator comprising europium, and a second activator comprising ytterbium. In yet another general embodiment, a method for manufacturing a crystal suitable for use in a scintillator includes mixing one or more salts with a source of at least one dopant activator comprising ytterbium; heating the mixture above a melting point of the salt(s); and cooling the heated mixture to a temperature below the melting point of the salts. Additional materials, systems, and methods are presented.

The Effect of Radiation "Memory" in Alkali-Halide Crystals

Science.gov (United States)

Korovkin, M. V.; Sal'nikov, V. N.

2017-01-01

The exposure of the alkali-halide crystals to ionizing radiation leads to the destruction of their structure, the emergence of radiation defects, and the formation of the electron and hole color centers. Destruction of the color centers upon heating is accompanied by the crystal bleaching, luminescence, and radio-frequency electromagnetic emission (REME). After complete thermal bleaching of the crystal, radiation defects are not completely annealed, as the electrons and holes released from the color centers by heating leave charged and locally uncompensated defects. Clusters of these "pre centers" lead to electric microheterogeneity of the crystal, the formation of a quasi-electret state, and the emergence of micro-discharges accompanied by radio emission. The generation of REME associated with residual defectiveness, is a manifestation of the effect of radiation "memory" in dielectrics.

Tunable Crystal-to-Crystal Phase Transition in a Cadmium Halide Chain Polymer

Directory of Open Access Journals (Sweden)

Ulli Englert

2011-07-01

Full Text Available The chain polymer [{Cd(μ-X2py2}1∞] (X = Cl, Br; py = pyridine undergoes a fully reversible phase transition between a monoclinic low-temperature and an orthorhombic high-temperature phase. The transformation can be directly monitored in single crystals and can be confirmed for the bulk by powder diffraction. The transition temperature can be adjusted by tuning the composition of the mixed-halide phase: Transition temperatures between 175 K up to the decomposition of the material at ca. 350 K are accessible. Elemental analysis, ion chromatography and site occupancy refinements from single-crystal X-ray diffraction agree with respect to the stoichiometric composition of the samples.

F-center and self-trapped exciton formation in strongly excited alkali halide crystals

International Nuclear Information System (INIS)

Kravchenko, V.A.; Yakovlev, V.Yu.

1988-01-01

Method of luminescent and absorption spectroscopy with time resolution was used to study the effect of density of electron pulse excitation (t p =10 -8 s, P=(10 5 -10 8 ) WXcm -2 ) on efficiency of η ε two-halide autolocalized exciton (TALE) and F-centers (η F ) formation in CsI, CsBr, KBr, KI alkali halide crystals. It was established that for all studied systems the elevation of P power of electron beam (EB) from 10 5 up to 5X10 7 WXcm -2 resulted to sufficient decrease of production efficiency and yield of TALE luminescence. In the case when F-centers of colour are induced predominantly by pulsed irradiation in crystals, F-center yield is independent of P. If F-centers and TALE are produced in comparable amounts (CsBr crystals, T=80 K), η ε decrease with P growth is accompanied by η F growth

Third-order elastic moduli for alkali-halide crystals possessing the sodium chloride structure

International Nuclear Information System (INIS)

Ray, U.

2010-01-01

The values of third-order elastic moduli for alkali halides, having NaCl-type crystal structure are calculated according to the Born-Mayer potential model, considering the repulsive interactions up to the second nearest neighbours and calculating the values of the potential parameters for each crystal, independently, from the compressibility data. This work presents the first published account of the calculation of the third-order elastic moduli taking the actual value of the potential parameter unlike the earlier works. Third-order elastic constants have been computed for alkali halides at 0 and 300 K. The results of the third-order elastic constants are compared with the available experimental and theoretical data. Very good agreement between experimental and theoretical third-order elastic constant data (except C 123 ) is found. We have also computed the values of the pressure derivatives of second-order elastic constants and Anderson-Grueneisen parameter for alkali halides, which agree reasonably well with the experimental values, indicating the satisfactory nature of our computed data for third-order elastic constants.

Irradiation damage of alkali halide crystals during positron bombardment

International Nuclear Information System (INIS)

Arefiev, K.P.; Arefiev, V.P.; Vorobiev, S.A.

1978-01-01

The bleaching effect of positron irradiation of KCl and KBr single crystals previously coloured with electrons or protons was investigated. Positrons injection in the coloured alkali halide samples reduced the F-centres concentration considerably. For KCl crystals thicker than the positrons range the appearance of additional bands in the absorption spectra is noticeable. The experimental data show that the bleaching phenomenon should be observed merely throughout the positron exposure both for irradiated and non-irradiated regions of the sample. Irradiation effects, due to positron source, on the peak counting rate of (γ-γ) angular correlation in KCl crystals under applied magnetic field were also investigated. The growth of peak counting rate shows the increase of positronium-like states formation near defects of cation sublattice. (author)

Transmission electron microscopy of weakly deformed alkali halide crystals

International Nuclear Information System (INIS)

Strunk, H.

1976-01-01

Transmission electron microscopy (TEM) is applied to the investigation of the dislocation arrangement of [001]-orientated alkali halide crystals (orientation four quadruple slip) deformed into stage I of the work-hardenig curve. The investigations pertain mainly to NaCl - (0.1-1) mole-% NaBr crystals, because these exhibit a relatively long stage I. The time available for observing the specimens is limited by the ionization radiation damage occuring in the microscope. An optimum reduction of the damage rate is achieved by a combination of several experimental techniques that are briefly outlined. The crystals deform essentially in single glide. According to the observations, stage I deformation of pure and weakly alloyed NaCl crystals is characterized by the glide of screw dislocations, which bow out between jogs and drag dislocation dipoles behind them. In crystals with >= 0.5 mole-% NaBr this process is not observed to occur. This is attributed to the increased importance of solid solution hardening. (orig.) [de

Metal Halide Perovskite Single Crystals: From Growth Process to Application

Directory of Open Access Journals (Sweden)

Shuigen Li

2018-05-01

Full Text Available As a strong competitor in the field of optoelectronic applications, organic-inorganic metal hybrid perovskites have been paid much attention because of their superior characteristics, which include broad absorption from visible to near-infrared region, tunable optical and electronic properties, high charge mobility, long exciton diffusion length and carrier recombination lifetime, etc. It is noted that perovskite single crystals show remarkably low trap-state densities and long carrier diffusion lengths, which are even comparable with the best photovoltaic-quality silicon, and thus are expected to provide better optoelectronic performance. This paper reviews the recent development of crystal growth in single-, mixed-organic-cation and fully inorganic halide perovskite single crystals, in particular the solution approach. Furthermore, the application of metal hybrid perovskite single crystals and future perspectives are also highlighted.

Acoustic and photon emissions during mechanical deformation of coloured alkali halide crystals

International Nuclear Information System (INIS)

Chandra, B.P.

1984-01-01

Acoustic and photon emissions take place in the elastic and plastic as well as the fracture region of x-irradiated KBr, KCl and NaCl crystals. The rate of photon emission is linear with the strain rate: however, the RMS value of the acoustic emission is proportional to the square root of the strain rate. The acoustic emission is maximum for x-irradiated NaCl crystals; however, the photon emission is maximum for x-irradiated KBr crystals. From the similarity between the acoustic emission and the photon emission, it seems that mobile dislocations are responsible for the acoustic emission in coloured alkali halide crystals. (author)

The nature of dynamic disorder in lead halide perovskite crystals (Conference Presentation)

Science.gov (United States)

Yaffe, Omer; Guo, Yinsheng; Hull, Trevor; Stoumpos, Costas; Tan, Liang Z.; Egger, David A.; Zheng, Fan; Szpak, Guilherme; Semonin, Octavi E.; Beecher, Alexander N.; Heinz, Tony F.; Kronik, Leeor; Rappe, Andrew M.; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Pimenta, Marcos A.; Brus, Louis E.

2016-09-01

We combine low frequency Raman scattering measurements with first-principles molecular dynamics (MD) to study the nature of dynamic disorder in hybrid lead-halide perovskite crystals. We conduct a comparative study between a hybrid (CH3NH3PbBr3) and an all-inorganic lead-halide perovskite (CsPbBr3). Both are of the general ABX3 perovskite formula, and have a similar band gap and structural phase sequence, orthorhombic at low temperature, changing first to tetragonal and then to cubic symmetry as temperature increases. In the high temperature phases, we find that both compounds show a pronounced Raman quasi-elastic central peak, indicating that both are dynamically disordered.

Durability of building stones against artificial salt crystallization

Science.gov (United States)

Min, K.; Park, J.; Han, D.

2005-12-01

Salts have been known as the most powerful weathering agents, especially when combined with frost action. Salt crystallization test along with freezing-thawing test and acid immersion test was carried out to assess the durability of building stones against weathering. Granite, limestone, marble and basalt were sampled from different quarries in south Korea for this study. One cycle of artificial salt crystallization test was composed of immersion of cored rock specimens in oversaturated solutions of CaCl2, KCl, NaCl and Na2SO4, respectively for 15 hours and successive drying in an oven of 105°C for 3 hours and cooling at room temperature. Tests were performed up to 30 cycles, and specific gravity and ultrasonic velocity were measured after experiencing every 10 cycles and uniaxial compressive strength was measured only after 30 cycles. During the repeated Na2SO4 salt crystallization, some rock samples were gradually deformed excessively and burst after 20 to 30 cycles of test. The variation patterns of physical properties during the salt crystallization tests are too variable to generalize the effect of salt weathering on physical properties but limestone, marble and basalt samples showed relatively greater change of physical properties than granite samples. The recrystallized salts were well observed in the cracks of rock samples through the scanning electron microscope. In the all salt crystallization tests, apparent specific gravities for all tested samples increased generally but not so significantly due to recrystallization of salts. It can be inferred that filling the pores with salt crystals cause the increase of ultrasonic velocity during the early stage of salt crystallization and then in later stages the repeated cycles of salt crystallization result in development of cracks leading decrease of ultrasonic velocity for some rock samples.

Rapid Microwave-Assisted Copper-Catalyzed Nitration of Aromatic Halides with Nitrite Salts

Energy Technology Data Exchange (ETDEWEB)

Paik, Seung Uk; Jung, Myoung Geun [Keimyung University, Daegu (Korea, Republic of)

2012-02-15

A rapid and efficient copper-catalyzed nitration of aryl halides has been established under microwave irradiation. The catalytic systems were found to be the most effective with 4-substituted aryl iodides leading to nearly complete conversions. Nitration of aromatic compounds is one of the important industrial processes as underlying intermediates in the manufacture of a wide range of chemicals such as dyes, pharmaceuticals, agrochemicals and explosives. General methods for the nitration of aromatic compounds utilize strongly acidic conditions employing nitric acid or a mixture of nitric and sulfuric acids, sometimes leading to problems with poor regioselectivity, overnitration, oxidized byproducts and excess acid waste in many cases of functionalized aromatic compounds. Several other nitrating agents or methods avoiding harsh reaction conditions have been explored using metal nitrates, nitrite salts, and ionic liquid-mediated or microwave-assisted nitrations. Recently, copper or palladium compounds have been successfully used as efficient catalysts for the arylation of amines with aryl halides under mild conditions.

Rapid Microwave-Assisted Copper-Catalyzed Nitration of Aromatic Halides with Nitrite Salts

International Nuclear Information System (INIS)

Paik, Seung Uk; Jung, Myoung Geun

2012-01-01

A rapid and efficient copper-catalyzed nitration of aryl halides has been established under microwave irradiation. The catalytic systems were found to be the most effective with 4-substituted aryl iodides leading to nearly complete conversions. Nitration of aromatic compounds is one of the important industrial processes as underlying intermediates in the manufacture of a wide range of chemicals such as dyes, pharmaceuticals, agrochemicals and explosives. General methods for the nitration of aromatic compounds utilize strongly acidic conditions employing nitric acid or a mixture of nitric and sulfuric acids, sometimes leading to problems with poor regioselectivity, overnitration, oxidized byproducts and excess acid waste in many cases of functionalized aromatic compounds. Several other nitrating agents or methods avoiding harsh reaction conditions have been explored using metal nitrates, nitrite salts, and ionic liquid-mediated or microwave-assisted nitrations. Recently, copper or palladium compounds have been successfully used as efficient catalysts for the arylation of amines with aryl halides under mild conditions

Line emissions from sonoluminescence in aqueous solutions of halide salts without noble gases

Energy Technology Data Exchange (ETDEWEB)

Liang, Jinfu, E-mail: liang.shi2007@163.com [The Key Laboratory of Modern Acoustics, Ministry of Education, Institution of Acoustics, Nanjing University, Nanjing 210093 (China); School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001 (China); Chen, Weizhong, E-mail: wzchen@nju.edu.cn [The Key Laboratory of Modern Acoustics, Ministry of Education, Institution of Acoustics, Nanjing University, Nanjing 210093 (China); Zhou, Chao; Cui, Weicheng; Chen, Zhan [The Key Laboratory of Modern Acoustics, Ministry of Education, Institution of Acoustics, Nanjing University, Nanjing 210093 (China)

2015-02-20

Line emissions of trivalent terbium (Tb{sup 3+}) ion were observed from single-bubble sonoluminescence (SL) in an aqueous solution of terbium chloride (TbCl{sub 3}) that contained no noble gas. In addition, sodium (Na) lines were observed in multi-bubble SL in aqueous solutions of various halide salts that contained no noble gas. These observations show that the halide ions, such as Cl{sup −}, Br{sup −}, and I{sup −}, help for line emissions as the noble gases. The intensity of a line emission depends on both the chemical species produced by cavitation bubbles and the temperature of SL bubble that responds to the driving ultrasound pressure. With the increase of driving pressure, some line emissions attached to the continuous spectrum may become increasingly clear, while other line emissions gradually become indistinct. - Highlights: • Line emissions of Tb(III) ions were observed without the presence of noble gases. • The halide ions help to generate a line emission during sonoluminescence. • The intensity of a line emission mainly depends on the bubble's temperature. • The definition of a line emission is related to the temperature of caviation bubble and the kind of host liquid.

Solution growth of single crystal methylammonium lead halide perovskite nanostructures for optoelectronic and photovoltaic applications.

Science.gov (United States)

Fu, Yongping; Meng, Fei; Rowley, Matthew B; Thompson, Blaise J; Shearer, Melinda J; Ma, Dewei; Hamers, Robert J; Wright, John C; Jin, Song

2015-05-06

Understanding crystal growth and improving material quality is important for improving semiconductors for electronic, optoelectronic, and photovoltaic applications. Amidst the surging interest in solar cells based on hybrid organic-inorganic lead halide perovskites and the exciting progress in device performance, improved understanding and better control of the crystal growth of these perovskites could further boost their optoelectronic and photovoltaic performance. Here, we report new insights on the crystal growth of the perovskite materials, especially crystalline nanostructures. Specifically, single crystal nanowires, nanorods, and nanoplates of methylammonium lead halide perovskites (CH3NH3PbI3 and CH3NH3PbBr3) are successfully grown via a dissolution-recrystallization pathway in a solution synthesis from lead iodide (or lead acetate) films coated on substrates. These single crystal nanostructures display strong room-temperature photoluminescence and long carrier lifetime. We also report that a solid-liquid interfacial conversion reaction can create a highly crystalline, nanostructured MAPbI3 film with micrometer grain size and high surface coverage that enables photovoltaic devices with a power conversion efficiency of 10.6%. These results suggest that single-crystal perovskite nanostructures provide improved photophysical properties that are important for fundamental studies and future applications in nanoscale optoelectronic and photonic devices.

The enigma of cooking salt crystals

International Nuclear Information System (INIS)

Nikolskaya, E.

1987-01-01

Two Soviet experts, Vladimir Gromov and Valentin Krylov, have discovered an unexpected phenomenon on irradiating cooking salt crystals with electrons. When the crystals are subsequently ground the rate at which they are dissolved increases, but not always. The electrons cause the salt molecules to polarize thus creating an internal electric field. This acts against the double electric layer which is inevitably formed in the part of the solution touching the crystal surface. So, if the permittivity of the solution is much greater than that of the molecules of the crystal, the rate of dissolution is increased, and vice versa. (G.T.H.)

The creation of defects in ammonium halides by excitons

International Nuclear Information System (INIS)

Kim, L.M.

2002-01-01

The ammonium halides crystals and alkali halides crystals are analogous by kind chemical bonds and crystalline lattices. The anionic sublattice is identical in this crystals. It is known the main mechanism of defect creation by irradiation is radiationless decay of excitons in alkali halides crystals. The F-, H-centers are formation in this processes. However, F, H-centres are not detected in ammonium halides. The goal of this work is investigation the creation of defects in ammonium halides by excitons. We established that excitons in ammonium chlorides and bromides are similar to excitons in alkali halides. It is known excitons are self-trapped and have identical parameters of the exciton-phonon interaction in both kind crystals. It is supposed, that processes of radiationless disintegration of excitons are identical in ammonium and alkali halides. It is necessary to understand why F-, H-centers are absent in ammonium halides. V k -centres are created by the excitation of the ammonium halides crystals in the absorption band of excitons. It was established by thermoluminescence and spectrums of absorption. The V k -centers begin to migrate at 110-120 K in ammonium chlorides and bromides. The curve of thermoluminescence have peak with maximum at this temperatures. It is known V k -centers in ammonium chlorides have the absorption band at 380 nm. We discovered this absorption band after irradiation of crystals by ultra-violet. In alkali halides F-center is anionic vacancy with electron. The wave function of electron are spread ed at the cations around anionic vacancy. We established the cation NH 4 + in ammonium halides can to capture electron. The ion NH 4 2+ is unsteady. It is disintegrated to NH 3 + and H + . We suppose that excitons in ammonium and alkali halides are disintegrated identically. When cation NH 4 + capture electron, in the anionic sublattice the configuration are created in a direction (100) The indicated configuration is unsteady in relation to a

Crystallization Kinetics of Organic–Inorganic Trihalide Perovskites and the Role of the Lead Anion in Crystal Growth

KAUST Repository

Moore, David T.

2015-02-18

© 2015 American Chemical Society. Methylammonium lead halide perovskite solar cells continue to excite the research community due to their rapidly increasing performance which, in large part, is due to improvements in film morphology. The next step in this progression is control of the crystal morphology which requires a better fundamental understanding of the crystal growth. In this study we use in situ X-ray scattering data to study isothermal transformations of perovskite films derived from chloride, iodide, nitrate, and acetate lead salts. Using established models we determine the activation energy for crystallization and find that it changes as a function of the lead salt. Further analysis enabled determination of the precursor composition and showed that the primary step in perovskite formation is removal of excess organic salt from the precursor. This understanding suggests that careful choice of the lead salt will aid in controlling crystal growth, leading to superior films and better performing solar cells.

Organometallic halide perovskite single crystals having low deffect density and methods of preparation thereof

KAUST Repository

Bakr, Osman; Shi, Dong

2016-01-01

The present disclosure presents a method of making a single crystal organometallic halide perovskites, with the formula: AMX3, wherein A is an organic cation, M is selected from the group consisting of: Pb, Sn, Cu, Ni, Co, Fe, Mn, Pd, Cd, Ge, and Eu

Inorganic Lead Halide Perovskite Single Crystals: Phase-Selective Low-Temperature Growth, Carrier Transport Properties, and Self-Powered Photodetection

KAUST Repository

Saidaminov, Makhsud I.

2016-12-06

A rapid, low-temperature, and solution-based route is developed for growing large-sized cesium lead halide perovskite single crystals under ambient conditions. An ultralow minority carrier concentration was measured in CsPbBr3 (≈108 holes per cm3, much lower than in any other lead halide perovskite and crystalline silicon), which enables to realize self-powered photodetectors with a high ON/OFF ratio (105).

The Role of Surface Tension in the Crystallization of Metal Halide Perovskites

KAUST Repository

Zhumekenov, Ayan A.

2017-07-06

The exciting intrinsic properties discovered in single crystals of metal halide perovskites still await their translation into optoelectronic devices. The poor understanding and control of the crystallization process of these materials are current bottlenecks retarding the shift towards single crystal-based optoelectronics. Here we theoretically and experimentally elucidate the role of surface tension in the rapid synthesis of perovskite single crystals by inverse temperature crystallization (ITC). Understanding the nucleation and growth mechanisms enabled us to exploit surface tension to direct the growth of monocrystalline films of perovskites (AMX3, where A = CH3NH3+ or MA; M = Pb2+, Sn2+; X = Br-, I-) on the solution surface. We achieve up to 1 cm2-sized monocrystalline films with thickness on the order of the charge carrier diffusion length (~5-10 µm). Our work paves the way to control the crystallization process of perovskites, including thin film deposition, which is essential to advance the performance benchmarks of perovskite optoelectronics.

INTERRELATION OF ACIDITY-BASICITY, SOLUBILITY AND ABILITY TO INTERACTION OF HALIDES OF MX AND M'X2 (M - Li ÷ Cs, M' - Be ÷ Ba, X - Cl ÷ I TYPES

Directory of Open Access Journals (Sweden)

V. F. Zinchenko

2015-11-01

Full Text Available The size-charge factor of basicity for definition of the acid-base properties of alkaline both alkaline-earth metals and Be halides is offered. The certain interrelation of the specified factor, and also the magnitudes connected with energy of a crystal lattice (temperature of boiling and enthalpy of evaporation of salt with its solubility in water, and also with enthalpy of hydration is established. It is shown that the minimum solubility possess alkaline metals halides (KCl for chlorides, RbBr for Rubidium halides and CsI for alkaline metals halides as a whole at which value of the factor of basicity is equal to 0.83, i.e. it is slightly less than 1. Among alkaline-earth metals halides the lowest solubility has BaCl2 with the highest value of the factor of basicity (0.4. An absolute value of enthalpy of hydration for salts crystal-hydrates possesses tens kJ/mol H2O and increases with reduction of the factor of basicity at transition from metals chlorides to iodides, and also at cationic substitution by easier analogue. Qualitative correlation between a difference of basicity of binary halides and their ability to interaction with formation of complex compounds of various degree of durability is established. At an average difference of basicities 0.4 in halide systems are formed incongruently melting, and at 0.6-0.8 and more – congruently melting compounds. Forecasting of solubility of complex halide of CsSrCl3 composition on the basis of its value of equalized basicity is carried out.

Possible configuration of two-knot auto-localized exciton in strainless and deformed alkali halide crystals

International Nuclear Information System (INIS)

Dzhumanov, S.; Tulepbergenov, S.K.; Shunkeev, K.Sh.

2002-01-01

In the paper molecular component of two-knot auto-localized exciton (TALE) occupying centrosymmetric state in alkali halide crystal cubic lattice with local D 2h symmetry is considered. In is suggested that the symmetry lowering of forming small radius auto-localized exciton (ALE) is realizing in order configuration transformation by the scenario: multi-knot continual ALE (with O h symmetry)→six-halide ALE (with O h symmetry)→TALE (with O h symmetry) or by the scenario O h →D 2h . Then for TALE with local D 2h symmetry normal molecular ion shifts are considered as well

Photography: enhancing sensitivity by silver-halide crystal doping

International Nuclear Information System (INIS)

Belloni, Jacqueline

2003-01-01

The physical chemistry of the silver photography processes, exposure, development and fixing, is briefly summarized. The mechanism of the autocatalytic development by the developer of the clusters produced in silver bromide crystals during the exposure which is controlled by the critical nuclearity of these clusters was understood from pulse radiolysis studies. The effective quantum yield PHI eff of photoinduced silver cluster formation in silver halide microcrystals is usually much lower than the photoionization theoretical limit PHI theor =1 electron-hole pair per photon absorbed, owing to a subsequent very fast intra-crystal recombination of a part of the electron-hole pairs. In order to inhibit this recombination and favor the silver reduction by photo-electrons, the AgX crystals were doped with the formate HCO 2 - as a specific hole scavenger. First, the dopant scavenges the photoinduced hole, thus enhancing the electron escape from the pair recombination. Second, the CO 2 ·- radical so formed transfers an electron to another silver cation, so that the PHI eff limit may be of 2Ag 0 per photon. This Photoinduced Bielectronic Transfer mechanism is strictly proportional to the light quanta absorbed and induces an exceptional efficiency for enhancing the radio- or photographic sensitivity insofar as it totally suppresses the electron-hole recombination

Surface and zeta-potentials of silver halide single crystals: pH-dependence in comparison to particle systems

International Nuclear Information System (INIS)

Selmani, Atiða; Kallay, Nikola; Preočanin, Tajana; Lützenkirchen, Johannes

2014-01-01

We have carried out surface and zeta-potential measurements on AgCl and AgBr single crystals. As for particle systems we find that, surprisingly and previously unnoted, the zeta-potential exhibits pH-dependence, while the surface potential does not. A possible interpretation of these observations is the involvement of water ions in the interfacial equilibria and in particular, stronger affinity of the hydroxide ion compared to the proton. The pH-dependence of the zeta-potential can be suppressed at sufficiently high silver concentrations, which agrees with previous measurements in particle systems where no pH-dependence was found at high halide ion concentrations. The results suggest a subtle interplay between the surface potential determining the halide and silver ion concentrations, and the water ions. Whenever the charge due to the halide and silver ions is sufficiently high, the influence of the proton/hydroxide ion on the zeta-potential vanishes. This might be related to the water structuring at the relevant interfaces which should be strongly affected by the surface potential. Another interesting observation is accentuation of the assumed water ion effect on the zeta-potential at the flat single crystal surfaces compared to the corresponding silver halide colloids. Previous generic MD simulations have indeed predicted that hydroxide ion adsorption is accentuated on flat/rigid surfaces. A thermodynamic model for AgI single crystals was developed to describe the combined effects of iodide, silver and water ions, based on two independently previously published models for AgI (that only consider constituent and background electrolyte ions) and inert surfaces (that only consider water and background electrolyte ions). The combined model correctly predicts all the experimentally observed trends. (paper)

Structure of polyvalent metal halide melts

International Nuclear Information System (INIS)

Tosi, M.P.

1990-12-01

A short review is given of recent progress in determining and understanding the structure of molten halide salts involving polyvalent metal ions. It covers the following three main topics: (i) melting mechanisms and types of liquid structure for pure polyvalent-metal chlorides; (ii) geometry and stability of local coordination for polyvalent metal ions in molten mixtures of their halides with alkali halides; and (iii) structure breaking and electron localization on addition of metal to the melt. (author). 28 refs, 3 figs, 1 tab

Limiting salt crystallization damage in lime mortar by using crystallization modifiers

NARCIS (Netherlands)

Granneman, S.J.C.; Shahidzadeh, N.; Lubelli, B.A.; Hees, R.P.J. van

2014-01-01

Salt crystallization is a recurrent cause of damage in porous building materials. Lime-based mortars, which were widely used in construction of ancient masonry, are especially prone to salt damage, due to their low mechanical strength. Existing solutions to tackle salt damage in mortars have been

Molten salts in nuclear reactors

International Nuclear Information System (INIS)

Dirian, J.; Saint-James

1959-01-01

Collection of references dealing with the physicochemical studies of fused salts, in particular the alkali and alkali earth halides. Numerous binary, ternary and quaternary systems of these halides with those of uranium and thorium are examined, and the physical properties, density, viscosity, vapour pressure etc... going from the halides to the mixtures are also considered. References relating to the corrosion of materials by these salts are included and the treatment of the salts with a view to recuperation after irradiation in a nuclear reactor is discussed. (author) [fr

Method to synthesize dense crystallized sodalite pellet for immobilizing halide salt radioactive waste

International Nuclear Information System (INIS)

Koyama, Tadafumi.

1994-01-01

A method is described for immobilizing waste chloride salts containing radionuclides such as cesium and strontium and hazardous materials such as barium. A sodalite intermediate is prepared by mixing appropriate amounts of silica, alumina and sodium hydroxide with respect to sodalite and heating the mixture to form the sodalite intermediate and water. Heating is continued to drive off the water to form a water-free intermediate. The water-free intermediate is mixed with either waste salt or waste salt which has been contacted with zeolite to concentrate the radionuclides and hazardous material. The waste salt-intermediate mixture is then compacted and heated under conditions of heat and pressure to form sodalite with the waste salt, radionuclides and hazardous material trapped within the sodalite cage structure. This provides a final product having excellent leach resistant capabilities

Analogy between temperature dependent radiation effects in alkali halide crystals and crystalline ammonia

International Nuclear Information System (INIS)

Blum, A.

1977-01-01

Pikaev, Ershov, and Makarov recently reported the characteristic shape of Arrhenius-type dependence for F-centers slow part (millisecond) decay in alkali halide crystals irradiated at different temperatures. The decay rate is constant when the temperature is below the limiting value (T/sub lim/) and exhibits constant activation energy (E/sub A/) at temperatures above T/sub lim/ up to the melting point. A similar dependence has been observed for crystalline ammonia radiolysis yields (H 2 and N 2 ) in the temperature range from 77 to 195 0 K (ammonia melting point) with a limiting value of 105 0 K for N 2 and 119 0 K for H 2 . The coincidence between the alkali halide and ammonia data does not seem to be formal and there are indications showing a closer analogy between these two cases

Synthesis, Reactivity and Stability of Aryl Halide Protecting Groups towards Di-Substituted Pyridines

Directory of Open Access Journals (Sweden)

Ptoton Mnangat Brian

2016-03-01

Full Text Available This paper reports the synthesis and reactivity of different Benzyl derivative protecting groups. The synthesis and stability of Benzyl halides, 4-methoxybenzyl halides, 3,5-dimethoxybenzyl halides, 3,4-dimethoxybenzyl halides, 3,4,5-trimethoxybenzyl halide protecting groups and their reactivity towards nitrogen atom of a di-substituted pyridine ring in formation of pyridinium salts is also reported.

EPR study of electron bombarded alkali- and alkaline-earth halide crystal surfaces

Science.gov (United States)

Fryburg, G. C.; Lad, R. A.

1975-01-01

An EPR study of electron bombarded LiF, NaCl, KCl, CaF2 and BaF2 polycrystalline surfaces has shown that small metal particles are formed on the surfaces of the crystals. Identification was made from CESR signals. The symmetric line-shape of the signals, even at 77 K, indicated that the particles were less than 0.5 micron in diameter. Signals due to F centers were observed in LiF but not in the other halides. Implications to metal deposition are considered.

Ionic diffusion and salt dissociation conditions of lithium liquid crystal electrolytes.

Science.gov (United States)

Saito, Yuria; Hirai, Kenichi; Murata, Shuuhei; Kishii, Yutaka; Kii, Keisuke; Yoshio, Masafumi; Kato, Takashi

2005-06-16

Salt dissociation conditions and dynamic properties of ionic species in liquid crystal electrolytes of lithium were investigated by a combination of NMR spectra and diffusion coefficient estimations using the pulsed gradient spin-echo NMR techniques. Activation energies of diffusion (Ea) of ionic species changed with the phase transition of the electrolyte. That is, Ea of the nematic phase was lower than that of the isotropic phase. This indicates that the aligned liquid crystal molecules prepared efficient conduction pathways for migration of ionic species. The dissociation degree of the salt was lower compared with those of the conventional electrolyte solutions and polymer gel electrolytes. This is attributed to the low concentration of polar sites, which attract the dissolved salt and promote salt dissociation, on the liquid crystal molecules. Furthermore, motional restriction of the molecules due to high viscosity and molecular oriented configuration in the nematic phase caused inefficient attraction of the sites for the salt. With a decreased dissolved salt concentration of the liquid crystal electrolyte, salt dissociation proceeded, and two diffusion components attributed to the ion and ion pair were detected independently. This means that the exchange rate between the ion and the ion pair is fairly slow once the salt is dissociated in the liquid crystal electrolytes due to the low motility of the medium molecules that initiate salt dissociation.

Effect of halide salts on development of surface browning on fresh-cut 'Granny Smith' (Malus × domestica Borkh) apple slices during storage at low temperature.

Science.gov (United States)

Li, Yongxin; Wills, Ron B H; Golding, John B; Huque, Roksana

2015-03-30

The postharvest life of fresh-cut apple slices is limited by browning on cut surfaces. Dipping in halide salt solutions was examined for their inhibition of surface browning on 'Granny Smith' apple slices and the effects on biochemical factors associated with browning. Delay in browning by salts was greatest with chloride = phosphate > sulfate > nitrate with no difference between sodium, potassium and calcium ions. The effectiveness of sodium halides on browning was fluoride > chloride = bromide > iodide = control. Polyphenol oxidase (PPO) activity of tissue extracted from chloride- and fluoride-treated slices was not different to control but when added into the assay solution, NaF > NaCl both showed lower PPO activity at pH 3-5 compared to control buffer. The level of polyphenols in treated slices was NaF > NaCl > control. Addition of chlorogenic acid to slices enhanced browning but NaCl and NaF counteracted this effect. There was no effect of either halide salt on respiration, ethylene production, ion leakage, and antioxidant activity. Dipping apple slices in NaCl is a low cost treatment with few impediments to commercial use and could be a replacement for other anti-browning additives. The mode of action of NaCl and NaF is through decreasing PPO activity resulting in reduced oxidation of polyphenols. © 2014 Society of Chemical Industry.

Hopper Growth of Salt Crystals.

Science.gov (United States)

Desarnaud, Julie; Derluyn, Hannelore; Carmeliet, Jan; Bonn, Daniel; Shahidzadeh, Noushine

2018-06-07

The growth of hopper crystals is observed for many substances, but the mechanism of their formation remains ill understood. Here we investigate their growth by performing evaporation experiments on small volumes of salt solutions. We show that sodium chloride crystals that grow very fast from a highly supersaturated solution form a peculiar form of hopper crystal consisting of a series of connected miniature versions of the original cubic crystal. The transition between cubic and such hopper growth happens at a well-defined supersaturation where the growth rate of the cubic crystal reaches a maximum (∼6.5 ± 1.8 μm/s). Above this threshold, the growth rate varies as the third power of supersaturation, showing that a new mechanism, controlled by the maximum speed of surface integration of new molecules, induces the hopper growth of cubic crystals in cascade.

Non-halide sediments from the Loule diapir salt mine: characterization and environmental significance

Science.gov (United States)

Ribeiro, Carlos; Terrinha, Pedro; Andrade, Alexandre; Fonseca, Bruno; Caetano, Miguel; Neres, Marta; Font, Eric; Mirão, José; Dias, Cristina; Rosado, Lúcia; Maurer, Anne-France; Manhita, Ana

2017-04-01

The sedimentary record of the Mesozoic Algarve Basin (south Portugal) spans from the Triassic to the Lower Cretaceous. Following the initial phase of Pangaea breakup and the related continental sedimentation during the Triassic, the sedimentation evolved through transitional (Triassic-Jurassic transition) to marine (Jurassic) environments. During the Hettangian a thick sequence of evaporites deposited in the basin. Most of the occurrences of these deposits have undetermined volumes, due to the post depositional diapiric movements. At the central Algarve, under the town of Loulé, a salt wall of up to > 1 km across, > 3 km in length and > 2 km in height has been exploited for the chemical industry (Loulé Diapir - LD). Most of the sediments that constitute LD are halides (> 99% halite), the exception being a package of non-halide sediments, constituted by carbonates (dolomite and magnesite) and sulphates (anhydrite) in various proportions with a maximum thickness of 3 meters. This package has a distinctive mesoscopic aspect of three layers of approximately the same thickness, different colours and primary sedimentary structures: black-brow-grey, from bottom to top. The sediments of this package were studied with a multidisciplinary approach aiming their mineralogical and chemical characterization, the determination of the organic matter content and origin, as well as the characterization and understanding of the chemical processes that occurred during the emplacement and compression of the LD: (i) X-ray diffraction for the determination of the mineral phases present and semi-quantification using the RIR-Reference Intensity Ratio method; (ii) micro analysis of the mineralogical samples by Scanning Electron Microscopy coupled to Energy Dispersive Spectroscopy; (iii) REE content determination by ICP-MS; (iv) determination of the carbon content by CHN Elemental analysis; (v) determination of the organic matter content by elemental analysis and their composition by

Improvement of seawater salt quality by hydro-extraction and re-crystallization methods

Science.gov (United States)

Sumada, K.; Dewati, R.; Suprihatin

2018-01-01

Indonesia is one of the salt producing countries that use sea water as a source of raw materials, the quality of salt produced is influenced by the quality of sea water. The resulting average salt quality contains 85-90% NaCl. The Indonesian National Standard (SNI) for human salt’s consumption sodium chloride content is 94.7 % (dry base) and for industrial salt 98,5 %. In this study developed the re-crystallization without chemical and hydro-extraction method. The objective of this research to choose the best methods based on efficiency. The results showed that re-crystallization method can produce salt with NaCl content 99,21%, while hydro-extraction method content 99,34 % NaCl. The salt produced through both methods can be used as a consumption and industrial salt, Hydro-extraction method is more efficient than re-crystallization method because re-crystallization method requires heat energy.

An effective approach to synthesize monolayer tungsten disulphide crystals using tungsten halide precursor

International Nuclear Information System (INIS)

Thangaraja, Amutha; Shinde, Sachin M.; Kalita, Golap; Tanemura, Masaki

2016-01-01

The synthesis of large-area monolayer tungsten disulphide (WS 2 ) single crystal is critical for realistic application in electronic and optical devices. Here, we demonstrate an effective approach to synthesize monolayer WS 2 crystals using tungsten hexachloride (WCl 6 ) as a solid precursor in atmospheric chemical vapor deposition process. In this technique, 0.05M solution of WCl 6 in ethanol was drop-casted on SiO 2 /Si substrate to create an even distribution of the precursor, which was reduced and sulfurized at 750 °C in Ar atmosphere. We observed growth of triangular, star-shaped, as well as dendritic WS 2 crystals on the substrate. The crystal geometry evolves with the shape and size of the nuclei as observed from the dendritic structures. These results show that controlling the initial nucleation and growth process, large WS 2 single crystalline monolayer can be grown using the WCl 6 precursor. Our finding shows an easier and effective approach to grow WS 2 monolayer using tungsten halide solution-casting, rather than evaporating the precursor for gas phase reaction

Defect-induced local variation of crystal phase transition temperature in metal-halide perovskites.

Science.gov (United States)

Dobrovolsky, Alexander; Merdasa, Aboma; Unger, Eva L; Yartsev, Arkady; Scheblykin, Ivan G

2017-06-26

Solution-processed organometal halide perovskites are hybrid crystalline semiconductors highly interesting for low-cost and efficient optoelectronics. Their properties are dependent on the crystal structure. Literature shows a variety of crystal phase transition temperatures and often a spread of the transition over tens of degrees Kelvin. We explain this inconsistency by demonstrating that the temperature of the tetragonal-to-orthorhombic phase transition in methylammonium lead triiodide depends on the concentration and nature of local defects. Phase transition in individual nanowires was studied by photoluminescence microspectroscopy and super-resolution imaging. We propose that upon cooling from 160 to 140 K, domains of the crystal containing fewer defects stay in the tetragonal phase longer than highly defected domains that readily transform to the high bandgap orthorhombic phase at higher temperatures. The existence of relatively pure tetragonal domains during the phase transition leads to drastic photoluminescence enhancement, which is inhomogeneously distributed across perovskite microcrystals.Understanding crystal phase transition in materials is of fundamental importance. Using luminescence spectroscopy and super-resolution imaging, Dobrovolsky et al. study the transition from the tetragonal to orthorhombic crystal phase in methylammonium lead triiodide nanowires at low temperature.

Local Polar Fluctuations in Lead Halide Perovskite Crystals

Science.gov (United States)

Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.; Egger, David A.; Hull, Trevor; Stoumpos, Constantinos C.; Zheng, Fan; Heinz, Tony F.; Kronik, Leeor; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Rappe, Andrew M.; Pimenta, Marcos A.; Brus, Louis E.

2017-03-01

Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine low-frequency Raman scattering with first-principles molecular dynamics (MD) to study the fundamental nature of these local polar fluctuations. Our observations of a strong central peak in the cubic phase of both hybrid (CH3 NH3 PbBr3 ) and all-inorganic (CsPbBr3 ) lead-halide perovskites show that anharmonic, local polar fluctuations are intrinsic to the general lead-halide perovskite structure, and not unique to the dipolar organic cation. MD simulations indicate that head-to-head Cs motion coupled to Br face expansion, occurring on a few hundred femtosecond time scale, drives the local polar fluctuations in CsPbBr3 .

Lime mortar with mixed in crystallization modifiers to mitigate salt damage

NARCIS (Netherlands)

Granneman, S.J.C.; Lubelli, B.; Hees, R.P.J. van

2016-01-01

Although salt crystallization damage is a widespread damage process in the porous materials of our built cultural heritage, no definite solution yet exists to improve the durability of materials with respect to salt crystallization. Most research focuses on improving material properties, whereas

Piezooptical constants of Rochelle salt crystals

OpenAIRE

V.Yo. Stadnyk; M.O. Romanyuk; V.Yu. Kurlyak; V.F.Vachulovych

2000-01-01

The influence of uniaxial mechanical pressure applied along the principal axes and the corresponding bisectors on the birefringent properties of Rochelle salt (RS) crystals are studied. The temperature (77-300 K) and spectral (300-700 nm) dependencies of the effective and absolute piezooptical constants of the RS crystals are calculated. The intercept of dispersion curves of is revealed in the region of the birefringence sign inversion. This testifies that the anizotropy of the piezooptical ...

An effective approach to synthesize monolayer tungsten disulphide crystals using tungsten halide precursor

Energy Technology Data Exchange (ETDEWEB)

Thangaraja, Amutha; Shinde, Sachin M.; Kalita, Golap, E-mail: kalita.golap@nitech.ac.jp; Tanemura, Masaki [Department of Frontier Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan)

2016-02-01

The synthesis of large-area monolayer tungsten disulphide (WS{sub 2}) single crystal is critical for realistic application in electronic and optical devices. Here, we demonstrate an effective approach to synthesize monolayer WS{sub 2} crystals using tungsten hexachloride (WCl{sub 6}) as a solid precursor in atmospheric chemical vapor deposition process. In this technique, 0.05M solution of WCl{sub 6} in ethanol was drop-casted on SiO{sub 2}/Si substrate to create an even distribution of the precursor, which was reduced and sulfurized at 750 °C in Ar atmosphere. We observed growth of triangular, star-shaped, as well as dendritic WS{sub 2} crystals on the substrate. The crystal geometry evolves with the shape and size of the nuclei as observed from the dendritic structures. These results show that controlling the initial nucleation and growth process, large WS{sub 2} single crystalline monolayer can be grown using the WCl{sub 6} precursor. Our finding shows an easier and effective approach to grow WS{sub 2} monolayer using tungsten halide solution-casting, rather than evaporating the precursor for gas phase reaction.

Modeling Episodic Ephemeral Brine Lake Evaporation and Salt Crystallization on the Bonneville Salt Flats, Utah

Science.gov (United States)

Liu, T.; Harman, C. J.; Kipnis, E. L.; Bowen, B. B.

2017-12-01

Public concern about apparent reductions in the areal extent of the Bonneville Salt Flat (BSF) and perceived changes in inundation frequency has motivated renewed interest in the hydrologic and geochemical behavior of this salt playa. In this study, we develop a numerical modeling framework to simulate the relationship between hydrometeorologic variability, brine evaporation and salt crystallization processes on BSF. The BSF, locates in Utah, is the remnant of paleo-lake Bonneville, and is capped by up to 1 meter of salt deposition over a 100 km2 area. The BSF has two distinct hydrologic periods each year: a winter wet periods with standing surface brine and the summer dry periods when the brine is evaporated, exposing the surface salt crust. We develop a lumped non-linear dynamical models coupling conservation expressions from water, dissolved salt and thermal energy to investigate the seasonal and diurnal behavior of brine during the transition from standing brine to exposed salt at BSF. The lumped dynamic models capture important nonlinear and kinetic effects introduced by the high ionic concentration of the brine, including the pronounced effect of the depressed water activity coefficient on evaporation. The salt crystallization and dissolution rate is modeled as a kinetic process linearly proportional to the degree of supersaturation of brine. The model generates predictions of the brine temperature and the solute and solvent masses controlled by diurnal net radiation input and aerodynamic forcing. Two distinct mechanisms emerge as potential controls on salt production and dissolution: (1) evapo-concentration and (2) changes in solubility related to changes in brine temperature. Although the evaporation of water is responsible for ultimate disappearance of the brine each season ,variation in solubility is found to be the dominant control on diurnal cycles of salt precipitation and dissolution in the BSF case. Most salt is crystallized during nighttime, but the

Salts and Co-crystals of Theobromine and their phase ...

Indian Academy of Sciences (India)

Co-crystal; dissolution; phase transformation; salts; solubility; stability; synthon. ... Salts of theobromine with hydrochloric acid, phosphoric acid, methanesulfonic acid, benzenesulfonic acid and -toluenesulfonic acid were prepared using ... C. R. Rao Road, Gachibowli, Central University P.O., Hyderabad 500 046, India ...

SEPARATION OF METAL SALTS BY ADSORPTION

Science.gov (United States)

Gruen, D.M.

1959-01-20

It has been found that certain metal salts, particularly the halides of iron, cobalt, nickel, and the actinide metals, arc readily absorbed on aluminum oxide, while certain other salts, particularly rare earth metal halides, are not so absorbed. Use is made of this discovery to separate uranium from the rare earths. The metal salts are first dissolved in a molten mixture of alkali metal nitrates, e.g., the eutectic mixture of lithium nitrate and potassium nitrate, and then the molten salt solution is contacted with alumina, either by slurrying or by passing the salt solution through an absorption tower. The process is particularly valuable for the separation of actinides from lanthanum-group rare earths.

Membrane crystallization for recovery of salts from produced water

DEFF Research Database (Denmark)

Quist-Jensen, Cejna Anna; Jensen, Henriette Casper; Ali, Aamer

Membrane Crystallization (MCr) is a novel technology able to recover freshwater and high-purity salts from complex solutions and therefore, is suggested for a better exploitation of wastewater streams. Unlike other membrane processes, MCr is not limited by high concentrations and, therefore, the ......, the membrane maintained its hydrophobic nature despite that produced water contained oil residues. Conductivity and HPLC was utilized to analyze the quality of the permeate stream......., the solutions can be treated to achieve saturation level. Hereby different salts can be precipitated and directly recovered from various streams. In this study, it is shown that MCr is able to treat produced water by producing clean water and simultaneously NaCl crystals. The recovered crystals exhibited high...

Determination of particle size distribution of salt crystals in aqueous slurries

International Nuclear Information System (INIS)

Miller, A.G.

1977-10-01

A method for determining particle size distribution of water-soluble crystals in aqueous slurries is described. The salt slurries, containing sodium salts of predominantly nitrate, but also nitrite, sulfate, phosphate, aluminates, carbonate, and hydroxide, occur in radioactive, concentrated chemical waste from the reprocessing of nuclear fuel elements. The method involves separating the crystals from the aqueous phase, drying them, and then dispersing the crystals in a nonaqueous medium based on nitroethane. Ultrasonic treatment is important in dispersing the sample into its fundamental crystals. The dispersed crystals are sieved into appropriate size ranges for counting with a HIAC brand particle counter. A preponderance of very fine particles in a slurry was found to increase the difficulty of effecting complete dispersion of the crystals because of the tendency to retain traces of aqueous mother liquor. Traces of moisture produce agglomerates of crystals, the extent of agglomeration being dependent on the amount of moisture present. The procedure is applicable to particles within the 2 to 600 μm size range of the HIAC particle counter. The procedure provides an effective means for measuring particle size distribution of crystals in aqueous salt slurries even when most crystals are less than 10 μm in size. 19 figures

Quasicharacteristic radiation of relativistic electrons at orientation motion in lithium halides crystals along charged planes and axes

Science.gov (United States)

Maksyuta, N. V.; Vysotskii, V. I.; Efimenko, S. V.

2016-07-01

The paper deals with the investigation of the orientation motion of relativistic electrons in charged (111) planes and charged [110] axes of lithium halides ionic crystals of LiF, LiCl, LiBr and LiI. On the basis of these investigations the spectra of quasicharacteristic radiation for the electron beams with various Lorentz-factors both in planar and axial cases have been calculated numerically.

Synergic nature of dielectric relaxation process in the layered perovskite halide salts: The case of 1,3- diammoniumpropylenetetrabromocadmate compound

Science.gov (United States)

Staśkiewicz, Beata

2018-06-01

The negative thermal expansion (NTE) property was a prototype to discuss the origin of difference between classical Debye relaxation process and the non-Debye behavior in the layered perovskite halide salt of chemical formula NH3(CH2)3NH3CdBr4. The analysis has been taken by dielectric relaxation spectroscopy measurements in almost six decades in frequency 5 × 102 ≤ f(ω) ≤ 1.2 × 108 and in the temperature range 315 ≤ T(K) ≤ 390. It was shown that the investigated sample exhibit an antiferrodistortive nature of phase transition between two orthorhombic structural modifications i.e. Pnma (phase I) and Ima2 (phase II) at Tc1(I → II) = 326 K, leading from an antiferroelectric to a paraelectric phase. The involvement of an odd number of carbon atoms in the alkylammonium chains in dielectric properties of examined sample is proved. Higher structural modifications, i.e. Ima2 (phase II) and P21/m (phase III), have shown significant deviations from a regular circle on the Cole-Cole diagram. Presented experimental observations are essentially important for the theoretical explanation of relaxation processes in analyzed organic - inorganic compound crystallizing in a perovskite-like topology and may provide new perspective on the fundamental aspect of relaxation response in "diammonium" series.

Halides of BET-TTF: novel hydrated molecular metals

Energy Technology Data Exchange (ETDEWEB)

Laukhina, E.; Ribera, E.; Vidal-Gancedo, J.; Canadell, E.; Veciana, J.; Rovira, C. [Universidad Autonoma de Barcelona, Bellaterra (Spain). Inst. de Ciencia de Materials; Khasanov, S.; Zorina, L.; Shibaeva, R. [Rossijskaya Akademiya Nauk, Chernogolovka (Russian Federation). Inst. Fiziki Tverdogo Tela; Laukhin, V. [Inst. of Problems of Chemical Physics, RAS, Chernogolovka (Russian Federation); Honold, M.; Nam, M.-S.; Singleton, J. [Clarendon Lab., Univ. of Oxford (United Kingdom)

2000-01-07

A hint of superconducting transition has been observed for the first time in a cation radical salt derived from bisethylenethio-tetrathiafulvalene (BET-TTF), the salt (BET-TTF){sub 2}Br.3H{sub 2}O. Here the synthesis, X-ray structure, and physical properties of two hydrated halides of BET-TTF that are isostructural and present stable metallic properties are described. (orig.)

Mitigating salt damage in lime-based mortars with mixed-in crystallization modifiers

NARCIS (Netherlands)

Granneman, S.J.C.; Lubelli, B.; van Hees, R.P.J.; Laue, S.

2017-01-01

This paper presents the most important results of a research project which
focused on the use of crystallization modifiers mixed in lime mortar to mitigate
salt crystallization damage. The research focused on two of the most damaging
salts, sodium chloride and sodium sulfate, and

Mobile interstitial model and mobile electron model of mechano-induced luminescence in coloured alkali halide crystals

International Nuclear Information System (INIS)

Chandra, B.P.; Singh, Seema; Ojha, Bharti; Shrivastava, R.G.

1996-01-01

A theoretical study is made on the mobile interstitial and mobile electron models of mechano-induced luminescence in coloured alkali halide crystals. Equations derived indicate that the mechanoluminescence intensity should depend on several factors like strain rate, applied stress, temperature, density of F-centres and volume of crystal. The equations also involve the efficiency and decay time of mechanoluminescence. Results of mobile interstitial and mobile electron models are compared with the experimental observations, which indicated that the latter is more suitable as compared to the former. From the temperature dependence of ML, the energy gaps between the dislocation band and ground state of F-centre is calculated which are 0.08, 0.072 and 0.09 eV for KCl, KBr and NaCl crystals, respectively. The theory predicts that the decay of ML intensity is related to the process of stress relaxation in crystals. (author). 33 refs., 5 figs., 1 tab

Thermal-gradient migration of brine inclusions in salt crystals

International Nuclear Information System (INIS)

Yagnik, S.K.

1982-09-01

It has been proposed that high-level nuclear waste be disposed in a geologic repository. Natural-salt deposits, which are being considered for this purpose, contain a small volume fraction of water in the form of brine inclusions distributed throughout the salt. Radioactive-decay heating of the nuclear wastes will impose a temperature gradient on the surrounding salt which mobilizes the brine inclusions. Inclusions filled completely with brine migrate up the temperature gradient and eventually accumulate brine near the buried waste forms. The brine may slowly corrode or degrade the waste forms which is undesirable. In this work, thermal gradient migration of both all-liquid and gas-liquid inclusions was experimentally studied in synthetic single crystals of NaCl and KCl using a hot-stage attachment to an optical microscope which was capable of imposing temperature gradients and axial compressive loads on the crystals. The migration velocities of the inclusions were found to be dependent on temperature, temperature gradient, and inclusion shape and size. The velocities were also dictated by the interfacial mass transfer resistance at brine/solid interface. This interfacial resistance depends on the dislocation density in the crystal, which in turn, depends on the axial compressive loading of the crystal. At low axial loads, the dependence between the velocity and temperature gradient is non-linear.At high axial loads, however, the interfacial resistance is reduced and the migration velocity depends linearly on the temperature gradient. All-liquid inclusions filled with mixed brines were also studied. For gas-liquid inclusions, three different gas phases (helium, air and argon) were compared. Migration studies were also conducted on single crystallites of natural salt as well as in polycrystalline natural salt samples. The behavior of the inclusions at large angle grain boundaries was observed. 35 figures, 3 tables

Thermal gradient migration of brine inclusions in salt crystals

International Nuclear Information System (INIS)

Yagnik, S.K.

1982-01-01

Natural salt deposits, which are being considered for high-level nuclear wastes repositories, contain a small volume fraction of water in the form of brine inclusions distributed throughout the salt. Radioactive decay heating of the nuclear wastes will impose a temperature gradient on the surrounding salt which mobilizes the brine inclusions. Inclusions filled completely with brine (the all-liquid inclusions) migrate up the temperature gradient and eventually accumulate brine near the buried waste forms. The brine may slowly corrode or degrade the waste forms which is undesirable. In the present work, thermal gradient migration of both all-liquid and gas-liquid inclusions was experimentally studied in synthetic single crystals of NaCl and KCl using a hot-stage attachment to an optical microscope which was capable of imposing temperature gradients and axial compressive loads on the crystals. The migration velocities of the inclusions were found to be dependent on temperature, temperature gradient, and inclusion shape and size. The velocities were also dictated by the interfacial mass transfer resistance at brine/solid interface. This interfacial resistance depends on the dislocation density in the crystal, which in turn, depends on the axial compressive loading of the crystal. At low axial loads, the dependence between the velocity and temperature gradient is nonlinear. At high axial loads, however, the interfacial resistance is reduced and the migration velocity depends linearly on the temperature gradient. All-liquid inclusions filled with mixed brines were also studied. For gas-liquid inclusions, three different gas phases (helium, air and argon) were compared. Migration studies were also conducted on single crystallites of natural salt as well as in polycrystalline natural salt samples. The behavior of the inclusions at large angle grain boudaries was observed

Mitigating salt damage in lime-based mortars with mixed-in crystallization modifiers

NARCIS (Netherlands)

Granneman, S.J.C.; Lubelli, B.; van Hees, R.P.J.; Quist, W.J.; Granneman, S.J.C.; van Hees, R.P.J.

2017-01-01

This paper describes some of the most important results of a four year PhD research on the use of crystallization modifiers mixed in lime mortar to mitigate salt crystallization damage. The research focused on two of the most damaging salts, sodium chloride and sodium sulfate, and suitable

Muonium centers in the alkali halides

International Nuclear Information System (INIS)

Baumeler, H.; Kiefl, R.F.; Keller, H.; Kuendig, W.; Odermatt, W.; Patterson, B.D.; Schneider, J.W.; Savic, I.M.

1986-01-01

Muonium centers (Mu) in single crystals and powdered alkali halides have been studied using the high-timing-resolution transverse field μSR technique. Mu has been observed and its hyperfine parameter (HF) determined in every alkali halide. For the rocksalt alkali halides, the HF parameter A μ shows a systematic dependence on the host lattice constant. A comparison of the Mu HF parameter with hydrogen ESR data suggests that the Mu center is the muonic analogue of the interstitial hydrogen H i 0 -center. The rate of Mu diffusion can be deduced from the motional narrowing of the nuclear hyperfine interaction. KBr shows two different Mu states, a low-temperature Mu I -state and a high-temperature Mu II -state. (orig.)

Crystallization of inorganic salts from aqueous solutions in a microwave field

International Nuclear Information System (INIS)

Kochetkov, S. E.; Kuznetsov, V. A.; Lyashenko, A. V.; Bakshutov, V. S.

2006-01-01

The crystallization of some inorganic salts (KH 2 PO 4 , NaCl, Sr(NO 3 ) 2 , KNO 2 , Ca(OH) 2 ) by the thermal-gradient (with decreasing temperature) and solvent-evaporation methods using microwave heating of solutions is investigated. It is established that the growth rates of single crystals in a microwave field are an order of magnitude higher than obtained in other known techniques at comparable crystallization temperatures and supersaturations. For example, the growth rate of prismatic faces {100} of KH 2 PO 4 crystals is as high as 11 mm/day at supersaturations of ∼1.2%. The results obtained are discussed in the context of the effect of microwave radiation on the adsorption surface layers of crystals. Fine-grained phases of the salts under study are obtained by evaporation of the solvent

Analysis and modeling of alkali halide aqueous solutions

DEFF Research Database (Denmark)

Kim, Sun Hyung; Anantpinijwatna, Amata; Kang, Jeong Won

2016-01-01

on calculations for various electrolyte properties of alkali halide aqueous solutions such as mean ionic activity coefficients, osmotic coefficients, and salt solubilities. The model covers highly nonideal electrolyte systems such as lithium chloride, lithium bromide and lithium iodide, that is, systems...

Reactivity of halide and pseudohalide ligands

International Nuclear Information System (INIS)

Kukushkin, Yu.N.

1987-01-01

Reactivity of halide and pseudohalide (cyanide, azide, thiocyanate, cyanate) ligands tending to form bridge bonds in transition metal (Re, Mo, W) complexes is considered. Complexes where transition metal salts are ligands of other, complex-forming ion, are described. Transformation of innerspheric pseudohalide ligands is an important way of directed synthesis of these metal coordination compounds

Development of alkali halide-optics for high power-IR laser

International Nuclear Information System (INIS)

Pohl, L.

1989-01-01

In this work 'Development of Alkali Halide-Optics for High Power-IR Laser' we investigated the purification of sodiumchloride-, potassiumchloride- and potassiumbromide-raw materials. We succeeded to reduce the content of impurities like Cu, Pb, V, Cr, Mn, Fe, Co and Ni in these raw materials to the lower of ppb's by a Complex-Adsorption-Method (CAM). Crystals were grown from purified substances by 'Kyropoulos' method'. Windows were cur thereof, polished and measured by FTIR-spectroscopy. Analytical data showed, that the resulting crystals were of lower quality than the raw materials. Because of this fact crystal-growing-conditions have to undergo a special improvement. Alkali halide windows from other sources on the market had been tested. (orig.) [de

Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals.

Science.gov (United States)

Luo, Yanqi; Khoram, Parisa; Brittman, Sarah; Zhu, Zhuoying; Lai, Barry; Ong, Shyue Ping; Garnett, Erik C; Fenning, David P

2017-11-01

Optoelectronic devices based on hybrid perovskites have demonstrated outstanding performance within a few years of intense study. However, commercialization of these devices requires barriers to their development to be overcome, such as their chemical instability under operating conditions. To investigate this instability and its consequences, the electric field applied to single crystals of methylammonium lead bromide (CH 3 NH 3 PbBr 3 ) is varied, and changes are mapped in both their elemental composition and photoluminescence. Synchrotron-based nanoprobe X-ray fluorescence (nano-XRF) with 250 nm resolution reveals quasi-reversible field-assisted halide migration, with corresponding changes in photoluminescence. It is observed that higher local bromide concentration is correlated to superior optoelectronic performance in CH 3 NH 3 PbBr 3 . A lower limit on the electromigration rate is calculated from these experiments and the motion is interpreted as vacancy-mediated migration based on nudged elastic band density functional theory (DFT) simulations. The XRF mapping data provide direct evidence of field-assisted ionic migration in a model hybrid-perovskite thin single crystal, while the link with photoluminescence proves that the halide stoichiometry plays a key role in the optoelectronic properties of the perovskite. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Computational screening of mixed metal halide ammines

DEFF Research Database (Denmark)

Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich

2013-01-01

Metal halide ammines, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, can reversibly store ammonia, with high volumetric hydrogen storage capacities. The storage in the halide ammines is very safe, and the salts are therefore highly relevant as a carbon-free energy carrier in future transportation infrastructure...... selection. The GA is evolving from an initial (random) population and selecting those with highest fitness, a function based on e.g. stability, release temperature and storage capacity. The search space includes all alkaline, alkaline earth, 3d and 4d metals and the four lightest halides. In total...... the search spaces consists of millions combinations, which makes a GA ideal, to reduce the number of necessary calculations. We are screening for a one step release from either a hexa or octa ammine, and we have found promising candidates, which will be further investigated ? both computationally...

Crystal forms of the hydrogen oxalate salt of o-desmethylvenlafaxine.

Science.gov (United States)

Dichiarante, Elena; Curzi, Marco; Giaffreda, Stefano L; Grepioni, Fabrizia; Maini, Lucia; Braga, Dario

2015-06-01

To prepare new crystalline forms of the antidepressant o-desmethylvenlafaxine salt as potential new commercial forms and evaluate their physicochemical properties, in particular the dissolution rate. A new hydrogen oxalate salt of o-desmethylvenlafaxine hydrogen oxalate (ODV-OX) was synthesized, and a polymorph screening was performed using different solvents and crystallization conditions. Crystalline forms were characterized by a combination of solid-state techniques: X-ray powder diffraction, differential scanning calorimetry, thermogravimetric analysis, FT-IR spectroscopy and single crystal X-ray diffraction. The stability of all crystalline phases was tested under International Conference on Harmonisation (ICH) conditions (40°C and 75% Relative Humidity (RH)) for 1 week. Dissolution tests were performed on the hydrogen oxalate salt ODV-OX Form 1 and compared with dissolution test on the commercial form of the succinate salt of o-desmethylvenlafaxine. Five crystalline forms of ODV-OX were isolated, namely three hydrated forms (Form 1, Form 2, Form 3) and two anhydrous forms (Form 4 and Form 5). Comparative solubility tests on ODV-OX Form 1 and o-desmethylvenlafaxine succinate evidenced a significant increase in solubility for the hydrogen oxalate salt (142 g/l) with respect to the succinate salt (70 g/l). © 2015 Royal Pharmaceutical Society.

Thermomechanical measurements of lead halide single crystals

Czech Academy of Sciences Publication Activity Database

Nitsch, Karel; Rodová, Miroslava

2002-01-01

Roč. 234, č. 2 (2002), s. 701-709 ISSN 0370-1972 R&D Projects: GA AV ČR IAA2010926 Institutional research plan: CEZ:AV0Z1010914 Keywords : PbX 2 (X=Cl, Br, I) * coefficients of linear thermal expansion * polymorphism in lead halides Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.930, year: 2002

Local Polar Fluctuations in Lead Halide Perovskite Crystals

Energy Technology Data Exchange (ETDEWEB)

Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.; Egger, David A.; Hull, Trevor; Stoumpos, Constantinos C.; Zheng, Fan; Heinz, Tony F.; Kronik, Leeor; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Rappe, Andrew M.; Pimenta, Marcos A.; Brus, Louis E.

2017-03-01

Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine low-frequency Raman scattering with first-principles molecular dynamics (MD) to study the fundamental nature of these local polar fluctuations. Our observations of a strong central peak in the cubic phase of both hybrid (CH3NH3PbBr3) and all-inorganic (CsPbBr3) leadhalide perovskites show that anharmonic, local polar fluctuations are intrinsic to the general lead-halide perovskite structure, and not unique to the dipolar organic cation. MD simulations indicate that head-tohead Cs motion coupled to Br face expansion, occurring on a few hundred femtosecond time scale, drives the local polar fluctuations in CsPbBr3.

Treatment of waste salt from the advanced spent fuel conditioning process (II) : optimum immobilization condition

International Nuclear Information System (INIS)

Kim, Jeong Guk; Lee, Jae Hee; Yoo, Jae Hyung; Kim, Joon Hyung

2004-01-01

Since zeolite is known to be stable at a high temperature, it has been reported as a promising immobilization matrix for waste salt. The crystal structure of dehydrated zeolite A breaks down above 1060 K, resulting in the formation of an amorphous solid and re-crystallization to beta-Cristobalite. This structural degradation depends on the existence of chlorides. When contacted to HCl, zeolite 4A is not stable even at 473 K. The optimum consolidation condition for LiCl salt waste from the oxide fuel reduction process based on the electrochemical method (Advanced spent fuel Conditioning Process; ACP) has been studied using zeolite A since 2001. Actually the constituents of waste salt are water-soluble. And, alkali halides are known to be readily radiolyzed to yield interstitial halogens and metal colloids. For disposal in a geological repository, the waste salt must meet the acceptance criteria. For a waste form containing chloride salt, two of the more important criteria are leach resistance and waste form durability. In this work, we prepared some samples with different mixing ratios of LiCl salt to zeolite A, and then compared some characteristics such as thermal stability, salt occlusion, free chloride content, leach resistance, mixing effect, etc

Alternative route to metal halide free ionic liquids

International Nuclear Information System (INIS)

Takao, Koichiro; Ikeda, Yasuhisa

2008-01-01

An alternative synthetic route to metal halide free ionic liquids using trialkyloxonium salt is proposed. Utility of this synthetic route has been demonstrated by preparing 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid through the reaction between 1-methylimidazole and triethyloxonium tetra-fluoroborate in anhydrous ether. (author)

Structural study of salt forms of amides; paracetamol, benzamide and piperine

Science.gov (United States)

Kennedy, Alan R.; King, Nathan L. C.; Oswald, Iain D. H.; Rollo, David G.; Spiteri, Rebecca; Walls, Aiden

2018-02-01

Single crystal x-ray diffraction has been used to investigate the structures of six complexes containing O-atom protonated cations derived from the pharmaceutically relevant amides benzamide (BEN), paracetamol (PAR) and piperine (PIP). The structures of the salt forms [PAR(H)][SO3C6H4Cl], [BEN(H)][O3SC6H4Cl] and [BEN(H)][Br]·H2O are reported along with those of the hemi-halide salt forms [PAR(H)][I3]. PAR, [PIP(H)][I3]·PIP and [PIP(H)][I3]0·5[I]0.5. PIP. The structure of the cocrystal BEN. HOOCCH2Cl is also presented for comparison. The geometry of the amide group is found to systematically change upon protonation, with the Cdbnd O distance increasing and the Csbnd N distance decreasing. The hemi-halide species all feature strongly hydrogen bonded amide(H)/amide pairs. The amide group Cdbnd O and Csbnd N distances for both elements of each such pair are intermediate between those found for simple neutral amide and protonated amide forms. It was found that crystallising paracetamol from aqueous solutions containing Ba2+ ions gave orthorhombic paracetamol.

Making and Breaking of Lead Halide Perovskites

KAUST Repository

Manser, Joseph S.

2016-02-16

A new front-runner has emerged in the field of next-generation photovoltaics. A unique class of materials, known as organic metal halide perovskites, bridges the gap between low-cost fabrication and exceptional device performance. These compounds can be processed at low temperature (typically in the range 80–150 °C) and readily self-assemble from the solution phase into high-quality semiconductor thin films. The low energetic barrier for crystal formation has mixed consequences. On one hand, it enables inexpensive processing and both optical and electronic tunability. The caveat, however, is that many as-formed lead halide perovskite thin films lack chemical and structural stability, undergoing rapid degradation in the presence of moisture or heat. To date, improvements in perovskite solar cell efficiency have resulted primarily from better control over thin film morphology, manipulation of the stoichiometry and chemistry of lead halide and alkylammonium halide precursors, and the choice of solvent treatment. Proper characterization and tuning of processing parameters can aid in rational optimization of perovskite devices. Likewise, gaining a comprehensive understanding of the degradation mechanism and identifying components of the perovskite structure that may be particularly susceptible to attack by moisture are vital to mitigate device degradation under operating conditions. This Account provides insight into the lifecycle of organic–inorganic lead halide perovskites, including (i) the nature of the precursor solution, (ii) formation of solid-state perovskite thin films and single crystals, and (iii) transformation of perovskites into hydrated phases upon exposure to moisture. In particular, spectroscopic and structural characterization techniques shed light on the thermally driven evolution of the perovskite structure. By tuning precursor stoichiometry and chemistry, and thus the lead halide charge-transfer complexes present in solution, crystallization

Luminescent unit computerization to research spectral characteristics of fine film alkali halide crystal

International Nuclear Information System (INIS)

Zhalimbetov, T.; Zhabetov, A.; Moldagaliev, A.; Sarmukhanov, E.; Shunkeev, K.; Shunkeev, S.; Abdullin, K.; Tokmoldin, C.

2002-01-01

The fundamental optical absorption of ion crystals characterizes the creation of different free low energetic electronic excitation (the excitons and electron-hole pairs), but their straight registration is not possible because of incommensurable big absorption factor of alkali halide monocrystals. So to registration the spectrums of alkali halide monocrystal very fine layers are necessary. We have received fine films of Nal and KCl in system of KCl-Nal-KCl, KCl-KI-KCl on the base of universal vacuum post VUP-4, VUP-5 by thermal evaporation. A unique spectral unit has been created For this on the basic the SDL-2 complex. Complex consists of radiator, systems of condensers, monochromators MDR-12 and MDR-23, receivers of radiation, controller by unit. Connect and control of monochromators by means of IBM-compatible computer has been created. Kinematics schemes of monochromators provide consequent removing on output slot of monochromatic radiation in operating range of each diffraction lattice and indication its wavelength. The tumbling diffraction lattices is done the crossbar engines SHDR-711. For this special plate of control and block of reinforcement for crossbar engines in monochromators MDR-12 and MDR-23 are designed and constructed. Created controller of monochromators consists of double cascade preamplifier on transistors n-p-n type (815G) and logical scheme, constructed on summers and K555 series triggers. The preamplifier is used for reinforcement of signal to available amplifier on transistors KT837D. The logical scheme reduces the number of used categories of bidirectional port and enables unhooking the feeding to the windings of crossbar engine at conservation of previous combination of signals. The connection controller of monochromators is done through controller of port of computer with use the parallel interface. For installing computerized system of collection and data processing is provided marketed by means of modern object-oriented programming

Nucleation and Crystal Growth of Organic-Inorganic Lead Halide Perovskites under Different Relative Humidity.

Science.gov (United States)

Gao, Hao; Bao, Chunxiong; Li, Faming; Yu, Tao; Yang, Jie; Zhu, Weidong; Zhou, Xiaoxin; Fu, Gao; Zou, Zhigang

2015-05-06

Organic-inorganic lead halide perovskite compounds are very promising materials for high-efficiency perovskite solar cells. But how to fabricate high-quality perovksite films under controlled humidity conditions is still an important issue due to their sensitivity to moisture. In this study, we investigated the influence of ambient humidity on crystallization and surface morphology of one-step spin-coated perovskite films, as well as the performance of solar cells based on these perovskite films. On the basis of experimental analyses and thin film growth theory, we conclude that the influence of ambient humidity on nucleation at spin-coating stage is quite different from that on crystal growth at annealing stage. At the spin-coating stage, high nucleation density induced by high supersaturation prefers to appear under anhydrous circumstances, resulting in layer growth and high coverage of perovskite films. But at the annealing stage, the modest supersaturation benefits formation of perovskite films with good crystallinity. The films spin-coated under low relative humidity (RH) followed by annealing under high RH show an increase of crystallinity and improved performance of devices. Therefore, a mechanism of fast nucleation followed by modest crystal growth (high supersaturation at spin-coating stage and modest supersaturation at annealing stage) is suggested in the formation of high-quality perovskite films.

Thermal gradient migration of brine inclusions in synthetic alkali halide single crystals

International Nuclear Information System (INIS)

Olander, D.R.; Machiels, A.J.; Balooch, M.; Yagnik, S.K.

1982-01-01

An apparatus consisting of an optical microscope with a hot stage attachment capable of simultaneously nonuniformly heating and mechanically loading small single crystals of salt was used to measure the velocities of all-liquid inclusions NaC1 and KC1 specimens under various conditions of temperature, temperature gradient, and uniaxial stress. The rate-controlling elementary step in the migration of the inclusions was found to be associated with interfacial processes, probably dissolution of the hot face. Dislocations are required for this step to take place. The small number of dislocation intersections with small inclusions in nearly perfect crystals causes substantial variations in the velocity, a sensitivity of the velocity to mechanical loading of the crystal, and a velocity which varies approximately as the second power of the temperature gradient

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

Science.gov (United States)

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-04-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.

Preparation of gold microparticles using halide ions in bulk block copolymer phases via photoreduction

International Nuclear Information System (INIS)

Cha, Sang-Ho; Kim, Ki-Hyun; Lee, Won-Ki; Lee, Jong-Chan

2009-01-01

Gold microparticles were prepared from the gold salt in the solid bulk phase of a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) block copolymer via a photoreduction process in the presence of halide ions. The shapes and sizes of the gold microparticles were found to be dependent on the types and amount of halide ions as well as the types of cations used due to the combined effects of the adsorption power and oxidative dissolution ability of the additives on gold surfaces. Gold nanorods were obtained when poly(ethylene oxide) was used instead of the block copolymer. This suggests that the poly(propylene oxide) (PPO) parts in the block copolymer are essential for the formation of gold microparticles, even though the degree of the direct interaction between the PPO blocks and gold salt is not significant. - Graphical abstract: Gold microparticles were successfully prepared using halide ions as additives in the polymeric bulk phase via photoreduction with the glow lamp irradiation.

Cryoprotection properties of salts of organic acids: a case study for a tetragonal crystal of HEW lysozyme.

Science.gov (United States)

Bujacz, Grzegorz; Wrzesniewska, Blanka; Bujacz, Anna

2010-07-01

Currently, the great majority of the data that are used for solving macromolecular structures by X-ray crystallography are collected at cryogenic temperatures. Selection of a suitable cryoprotectant, which ensures crystal stability at low temperatures, is critical for the success of a particular diffraction experiment. The effectiveness of salts of organic acids as potential cryoprotective agents is presented in the following work. Sodium formate, acetate, malonate and citrate were tested, as were sodium potassium tartrate and acetate in the form of potassium and ammonium salts. For each salt investigated, the minimal concentration that was required for successful cryoprotection was determined over the pH range 4.5-9.5. The cryoprotective ability of these organic salts depends upon the number of carboxylic groups; the lowest concentration required for cryoprotection was observed at neutral pH. Case-study experiments conducted using the tetragonal form of hen egg-white lysozyme (HEWL) confirmed that salts of organic acids can successfully act as cryoprotective agents of protein crystals grown from high concentrations of inorganic salts. When crystals are grown from solutions containing a sufficient concentration of organic acid salts no additional cryoprotection is needed as the crystals can safely be frozen directly from the crystallizing buffers.

Crystal Growth Technology

Science.gov (United States)

Scheel, Hans J.; Fukuda, Tsuguo

2004-06-01

This volume deals with the technologies of crystal fabrication, of crystal machining, and of epilayer production and is the first book on industrial and scientific aspects of crystal and layer production. The major industrial crystals are treated: Si, GaAs, GaP, InP, CdTe, sapphire, oxide and halide scintillator crystals, crystals for optical, piezoelectric and microwave applications and more. Contains 29 contributions from leading crystal technologists covering the following topics: General aspects of crystal growth technology Silicon Compound semiconductors Oxides and halides Crystal machining Epitaxy and layer deposition Scientific and technological problems of production and machining of industrial crystals are discussed by top experts, most of them from the major growth industries and crystal growth centers. In addition, it will be useful for the users of crystals, for teachers and graduate students in materials sciences, in electronic and other functional materials, chemical and metallurgical engineering, micro-and optoelectronics including nanotechnology, mechanical engineering and precision-machining, microtechnology, and in solid-state sciences.

Heterofacial alkylation of alkylenediamines by higher alkyl halides

International Nuclear Information System (INIS)

Semenov, V.A.; Kryshko, G.M.; Sokal'skaya, L.I.; Zhukova, N.G.

1985-01-01

A study of the physiochemical properties of alkylenediamines substituted by lower alkyls, showed that they possess increased complex-forming ability with respect to salts of different metals as titanium, niobium, zirconium, molybdenum, and zinc. To create a simpler method of synthesis of higher tetraaklyalkylalklyenediamines, based on the use of the accessible domestic raw material, the authors investigated the reaction of alkylenediamines with various alkyl halides. It was established that the best reagents can be obtained using alkyl bromides. It is concluded that the procedure of alkylation of alkylenediamines by higher alkyl halides in the presence of water developed permits the production of terraalkylalkylenediamines in one step with good yield and with purity acceptable for use as extraction reagents

Research Update: Physical and electrical characteristics of lead halide perovskites for solar cell applications

Directory of Open Access Journals (Sweden)

Simon A. Bretschneider

2014-04-01

Full Text Available The field of thin-film photovoltaics has been recently enriched by the introduction of lead halide perovskites as absorber materials, which allow low-cost synthesis of solar cells with efficiencies exceeding 16%. The exact impact of the perovskite crystal structure and composition on the optoelectronic properties of the material are not fully understood. Our progress report highlights the knowledge gained about lead halide perovskites with a focus on physical and optoelectronic properties. We discuss the crystal and band structure of perovskite materials currently implemented in solar cells and the impact of the crystal properties on ferroelectricity, ambipolarity, and the properties of excitons.

Dislocation unpinning model of acoustic emission from alkali halide ...

Indian Academy of Sciences (India)

The present paper reports the dislocation unpinning model of acoustic emis- sion (AE) from ... Acoustic emission; dislocation; alkali halide crystals; plastic deformation. ..... [5] T Nishimura, A Tahara and T Kolama, Jpn. Metal Inst. 64, 339 (2000).

An experimental screen for quinoline/fumaric acid salts and co-crystals

DEFF Research Database (Denmark)

Beko, S. L.; Schmidt, M. U.; Bond, A. D.

2012-01-01

. Characterised products include the previously published 1 : 1 salt, C9H8N+center dot C4H3O4-, and a new 2 : 1 quinoline/fumaric acid co-crystal, (C9H7N)(2)center dot C4H4O4. Attempts to influence the crystallisation outcome by addition of 6-methylquinoline yielded a second co-crystal, also with an inherent 2......An experimental screen has been carried out for salts and co-crystals of quinoline (C9H7N) and fumaric acid (C4H4O4), including solution-based co-crystallisation from a variety of solvents, solvent-assisted and solvent-free co-grinding, and direct co-crystallisation of the starting materials...... : 1 quinoline/fumaric acid ratio, as a solid solution containing ca. 75% 6-methylquinoline and 25% quinoline. The corresponding co-crystal with pure 6-methylquinoline, (C10H9N)(2)center dot C4H4O4, was prepared, but the analogous structure with pure quinoline could not be obtained. Energy minimisation...

Permeability of salt-crystal interfaces to brine

International Nuclear Information System (INIS)

Gilpatrick, L.O.; Baes, C.F. Jr.; Shor, A.J.; Canonico, C.M.

1982-06-01

To investigate the movement of brine along grain boundaries in polycrystalline salt, measurements have been made of the radial flow of brine through the interface between cylindrical salt crystals under axial stresses to 140 bar and temperatures to 80 0 C. For constant conditions, the total flow of brine showed a linear dependence on the logarithm of time, and the reciprocal permeability increased linearly with time. Loss of salt from the interface by pressure solution effects was more than enough to account for the decrease in the apparent thickness of the interface (i.e., that which may be estimated for an interface of the same permeability formed by plane parallel surfaces). This apparent thickness, initially as large as 10 μm, decreased to as little as 0.2 μm with exposure to stress and flowing brine. It decreased quickly with sudden increases in axial stress and usually increased, though not reversibly, with decreases in stress. The rate of increase in the reciprocal permeability with time was roughly proportional to the stress and to the square of the hydraulic pressure drop. Assuming similar apparent thicknesses for the grain boundaries in polycrystalline salt, permeabilities are predicted that are quite consistent with the low values reported for stressed core specimens

Two-Dimensional Halide Perovskites for Emerging New- Generation Photodetectors

DEFF Research Database (Denmark)

Tang, Yingying; Cao, Xianyi; Chi, Qijin

2018-01-01

Compared to their conventional three-dimensional (3D) counterparts, two-dimensional (2D) halide perovskites have attracted more interests recently in a variety of areas related to optoelectronics because of their unique structural characteristics and enhanced performances. In general, there are two...... distinct types of 2D halide perovskites. One represents those perovskites with an intrinsic layered crystal structure (i.e. MX6 layers, M = metal and X = Cl, Br, I), the other defines the perovskites with a 2D nanostructured morphology such as nanoplatelets and nanosheets. Recent studies have shown that 2D...... halide perovskites hold promising potential for the development of new-generation photodetectors, mainly arising from their highly efficient photoluminescence and absorbance, color tunability in the visible-light range and relatively high stability. In this chapter, we present the summary and highlights...

Determination of resistance to salt crystallization on natural stone measured with ultrasonic wave

DEFF Research Database (Denmark)

Alm, D.; Brix, S.; Kjærgaard, H. Howe

2008-01-01

and after salt exposure. Four different stones are investigated: the limestone Bateig Azul, the sandstone Oberkirchener, the limestone Perlatino, and the limestone Travertine. The procedure for the salt crystallization test is EN 12370 standard “Natural stone test methods – Determination of resistance...

Crystal growth, structure and phase studies on gold halides

NARCIS (Netherlands)

Janssen, Eugenius Maria Wilhelmus Janssen

1977-01-01

Only very corrosive substances attack gold, the most noble metal. In this study the reactivity and the phase diagrams of gold with the halogens chlorine, bromine and iodine have been investigated. owing to the noble behaviour of gold, its halides are sensitive to heat; on heating they decompose into

INORGANIC AND ORGANIC ONIUM SALTS

Science.gov (United States)

The nitrosonium NO ion absorbs in the infrared between 1/2400 and 1/ 2150 cm. Salts of complex fluoro-acids absorb at higher frequencies than salts...halide adducts generally contain nitrosonium ions . Hexaphenylditin does not undergo marked heterolytic dissociation in nitromethane solution...influencing the covalent-ionic equilibrium are discussed. Infrared spectrum nitrosonium ion ; ionic character in lattice and position nitrosonium ion absorption

Gases in molten salts

CERN Document Server

Tomkins, RPT

1991-01-01

This volume contains tabulated collections and critical evaluations of original data for the solubility of gases in molten salts, gathered from chemical literature through to the end of 1989. Within the volume, material is arranged according to the individual gas. The gases include hydrogen halides, inert gases, oxygen, nitrogen, hydrogen, carbon dioxide, water vapor and halogens. The molten salts consist of single salts, binary mixtures and multicomponent systems. Included also, is a special section on the solubility of gases in molten silicate systems, focussing on slags and fluxes.

New co-crystal and salt form of sulfathiazole with carboxylic acid and ...

Indian Academy of Sciences (India)

e-mail: cmallareddy@gmail.com. MS received 14 May 2014; revised 8 July 2014; accepted 8 July 2014. Abstract. One co-crystal and one salt of an antibacterial drug sulfathiazole with 4-aminobenzamide and 2,4- dinitrobenzoic acid have been synthesized. These new forms are characterized by single crystal X-ray diffrac-.

Structure and thermodynamics of molten salts

International Nuclear Information System (INIS)

Papatheodorou, G.N.

1983-01-01

This chapter investigates single-component molten salts and multicomponent salt mixtures. Molten salts provide an important testing ground for theories of liquids, solutions, and plasmas. Topics considered include molten salts as liquids (the pair potential, the radial distribution function, methods of characterization), single salts (structure, thermodynamic correlations), and salt mixtures (the thermodynamics of mixing; spectroscopy and structure). Neutron and X-ray scattering techniques are used to determine the structure of molten metal halide salts. The corresponding-states theory is used to obtain thermodynamic correlations on single salts. Structural information on salt mixtures is obtained by using vibrational (Raman) and electronic absorption spectroscopy. Charge-symmetrical systems and charge-unsymmetrical systems are used to examine the thermodynamics of salt mixtures

Relationship between mechanical properties and crystal structure in cocrystals and salt of paracetamol.

Science.gov (United States)

Ahmed, Hamzah; Shimpi, Manishkumar R; Velaga, Sitaram P

2017-01-01

Objectives were to study mechanical properties of various solid forms of paracetamol and relate to their crystal structures. Paracetamol form I (PRA), its cocrystals with oxalic acid (PRA-OXA) and 4,4-bipyridine (PRA-BPY) and hydrochloride salt (PRA-HCL) were selected. Cocrystals and salt were scaled-up using rational crystallization methods. The resulting materials were subjected to different solid-state characterizations. The powders were sieved and 90-360 µm sieve fraction was considered. These powders were examined by scanning electron microscopy (SEM) and densities were determined. Tablets were made at applied pressures of 35-180 MPa under controlled conditions and the tablet height, diameter and hardness were measured. Tensile strength and porosity of the tablets were estimated using well known models. Crystal structures of these systems were visualized and slip planes were identified. Cocrystal and salt of PRA were physically pure. Sieved powders had comparable morphologies and particle size. The apparent and theoretical densities of powders were similar, but no clear trends were observed. The tensile strengths of these compacts were increased with increasing pressure whereas tabletability decreased in the order oxalic acid > PRA-HCL ≈ PRA-OXA > BPY > PRA-BPY. Tablet tensile strength decreases exponentially with increasing porosity with the exception of PRY-BPY and BPY. Slip plane prediction based on attachment energies may not be independently considered. However, it was possible to explain the improved mechanical properties of powders based on the crystal structure. Cocrystallization and salt formation have introduced structural features that are responsible for improved tableting properties of PRA.

Alternative Electrochemical Salt Waste Forms, Summary of FY11-FY12 Results

Energy Technology Data Exchange (ETDEWEB)

Riley, Brian J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Mccloy, John S. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Crum, Jarrod V. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lepry, William C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rodriguez, Carmen P. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Windisch, Charles F. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Matyas, Josef [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Westman, Matthew P. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rieck, Bennett T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lang, Jesse B. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Olszta, Matthew J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Pierce, David A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2014-01-17

The Fuel Cycle Research and Development Program, sponsored by the U.S. Department of Energy Office of Nuclear Energy, is currently investigating alternative waste forms for wastes generated from nuclear fuel processing. One such waste results from an electrochemical separations process, called the “Echem” process. The Echem process utilizes a molten KCl-LiCl salt to dissolve the fuel. This process results in a spent salt containing alkali, alkaline earth, lanthanide halides and small quantities of actinide halides, where the primary halide is chloride with a minor iodide fraction. Pacific Northwest National Laboratory (PNNL) is concurrently investigating two candidate waste forms for the Echem spent-salt: high-halide minerals (i.e., sodalite and cancrinite) and tellurite (TeO2)-based glasses. Both of these candidates showed promise in fiscal year (FY) 2009 and FY2010 with a simplified nonradioactive simulant of the Echem waste. Further testing was performed on these waste forms in FY2011 and FY2012 to assess the possibility of their use in a sustainable fuel cycle. This report summarizes the combined results from FY2011 and FY2012 efforts.

Metal Halide Perovskite Polycrystalline Films Exhibiting Properties of Single Crystals

NARCIS (Netherlands)

Brenes, Roberto; Guo, D.; Osherov, Anna; Noel, Nakita K.; Eames, Christopher; Hutter, E.M.; Pathak, Sandeep K.; Niroui, Farnaz; Friend, Richard H.; Islam, M. Saiful; Snaith, Henry J.; Bulović, Vladimir; Savenije, T.J.; Stranks, Samuel D.

2017-01-01

Metal halide perovskites are generating enormous excitement for use in solar cells and light-emission applications, but devices still show substantial non-radiative losses. Here, we show that by combining light and atmospheric treatments, we can increase the internal luminescence quantum

Dislocation unpinning model of acoustic emission from alkali halide ...

Indian Academy of Sciences (India)

AE) from alkali halide crystals. Equations are derived for the strain dependence of the transient AE pulse rate, peak value of the AE pulse rate and the total number of AE pulse emitted. It is found that the AE pulse rate should be maximum for a ...

The role of halide ions on the electrochemical behaviour of iron in alkali solutions

Science.gov (United States)

Begum, S. Nathira; Muralidharan, V. S.; Basha, C. Ahmed

2008-02-01

Active dissolution and passivation of transition metals in alkali solutions is of technological importance in batteries. The performance of alkaline batteries is decided by the presence of halides as they influence passivation. Cyclic voltammetric studies were carried out on iron in different sodium hydroxide solutions in presence of halides. In alkali solutions iron formed hydroxo complexes and their polymers in the interfacial diffusion layer. With progress of time they formed a cation selective layer. The diffusion layer turned into bipolar ion selective layer consisted of halides, a selective inner sublayer to the metal side and cation selective outer layer to the solution side. At very high anodic potentials, dehydration and deprotonation led to the conversion of salt layer into an oxide.

Application Of Vacuum Salt Distillation Technology For The Removal Of Fluoride And Chloride From Legacy Fissile Materials

International Nuclear Information System (INIS)

Pierce, R.; Peters, T.

2011-01-01

Between September 2009 and January 2011, the Savannah River National Laboratory (SRNL) and the Savannah River Site (SRS) HB-Line Facility designed, developed, tested, and successfully deployed a production-scale system for the distillation of sodium chloride (NaCl) and potassium chloride (KCl) from plutonium oxide (PuO 2 ). Subsequent efforts adapted the vacuum salt distillation (VSD) technology for the removal of chloride and fluoride from less-volatile halide salts at the same process temperature and vacuum. Calcium chloride (CaCl 2 ), calcium fluoride (CaF 2 ), and plutonium fluoride (PuF 3 ) were of particular concern. To enable the use of the same operating conditions for the distillation process, SRNL employed in situ exchange reactions to convert the less-volatile halide salts to compounds that facilitated the distillation of halide without removal of plutonium. SRNL demonstrated the removal of halide from CaCl 2 , CaF 2 and PuF 3 below 1000 C using VSD technology.

Literature investigation into radiation effects in rock salt. Evaluation of Russian literature

International Nuclear Information System (INIS)

Schneider, L.; Herzog, C.; Krause, H.; Liebscher, B.

1994-01-01

A total of 121 published and unpublished papers was evaluated. In the field of radiation induced defect formation of alkali halide crystals, Russian research institutes have performed manifold studies. Above all expansive basic research was carried out. The same refers to the use of natural rock salt for this type of studies. The majority of the activities are of a basic character and designed to achieve understanding of subprocesses, and therefore they concentrated mainly on monocrystals and on synthetic NaCl crystals doped with anionic or cationic additives. During the studies the influence factors which are most important for radiation detriment, such as type of radiation, irradiation temperature and contamination degree, varied, and different temperature influences after irradiation were considered. The results achieved give information on radiation detriment, kinetics, and on the efficiency of the respective influence factor. (orig.) [de

Combining piracetam and lithium salts: ionic co-crystals and co-drugs?

Science.gov (United States)

Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Capucci, Davide; Nanna, Saverio; Wouters, Johan; Aerts, Luc; Quéré, Luc

2012-08-25

Mechanochemical reaction of solid piracetam with the inorganic salts LiCl and LiBr yields ionic co-crystals which are also co-drugs, characterized by markedly different thermal properties with respect to pure components, also depending on the method for preparation and/or conditions of measurements; single crystal and powder X-ray diffraction at variable temperatures, DSC, TGA, hot stage microscopy (HSM) and intrinsic dissolution rate have been used to fully characterize the solid products.

Crystallization of DNA fragments from water-salt solutions, containing 2-methylpentane-2,3-diol.

Science.gov (United States)

Osica, V D; Sukharevsky, B Y; Vasilchenko, V N; Verkin, B I; Polyvtsev, O F

1976-09-01

Fragments of calf thymus DNA have been crystallized by precipitation from water-salt solutions, containing 2-methylpentane-2,3-diol (MPD). DNA crystals usually take the form either of spherulites up to 100 mu in diameter or of needles with the length up to 50 mu. No irreversible denaturation of DNA occurs during the crystallization process. X-ray diffraction from dense slurries of DNA crystals yields crystalline powder patterns.

Low-frequency vibrational spectra of crystals of tutton salts

Science.gov (United States)

Barashkov, M. V.; Zazhogin, A. A.; Komyak, A. I.; Shashkov, S. N.

2000-07-01

IR absorption spectra and polarized Raman spectra of crystals of Tutton salts K2M(SO4)26H2O and (NH4)2M(SO4)2·6H2O, where M=Co, Ni, Zn, have been obtained by experiment at 93 K and at room temperature. The frequencies and forms of normal modes of the [Zn(H2O)6]2+ octahedral complex have been calculated. The observed lines are assigned to the internal modes of the [M(H2O)6]2+ complex and external modes of the crystal lattice in accordance with the results of the calculations and factor-group analysis.

Isolation of a 250 million-year-old halotolerant bacterium from a primary salt crystal

Science.gov (United States)

Vreeland, Russell H.; Rosenzweig, William D.; Powers, Dennis W.

2000-10-01

Bacteria have been found associated with a variety of ancient samples, however few studies are generally accepted due to questions about sample quality and contamination. When Cano and Borucki isolated a strain of Bacillus sphaericus from an extinct bee trapped in 25-30 million-year-old amber, careful sample selection and stringent sterilization techniques were the keys to acceptance. Here we report the isolation and growth of a previously unrecognized spore-forming bacterium (Bacillus species, designated 2-9-3) from a brine inclusion within a 250million-year-old salt crystal from the Permian Salado Formation. Complete gene sequences of the 16S ribosomal DNA show that the organism is part of the lineage of Bacillus marismortui and Virgibacillus pantothenticus. Delicate crystal structures and sedimentary features indicate the salt has not recrystallized since formation. Samples were rejected if brine inclusions showed physical signs of possible contamination. Surfaces of salt crystal samples were sterilized with strong alkali and acid before extracting brines from inclusions. Sterilization procedures reduce the probability of contamination to less than 1 in 10 9.

Defect formation and desorption of metal atoms from alkali halide crystals under low energy electron bombardment studied by optical absorption and mass spectroscopy

International Nuclear Information System (INIS)

Seifert, N.R.

1993-04-01

This work presents an extensive investigation of electronically induced desorption of ground-state alkali atoms from alkali halides and for the first time correlates directly the desorption with the stability and spatial distribution of the defects formed during bombardment. The electron impact results in the formation of stable F-centers and F-center clusters in the bulk of the crystals. In striking contrast a significant metallization of the surface is observed. Even at temperatures as low as 90 deg C the metallization is achieved within the time resolution of our detection system, which can only be explained by the rapid diffusion of hot holes. Superimposed to the fast and short diffusion of hot holes is the slow F-center diffusion. Measuring the distribution of defects with low energy ion sputtering techniques indicates that at least in the case of LiF the observed diffusion constant of F-centers agrees with values derived by using methods different from that applied here. At low temperatures the formation of F-center clusters and metal on the surface dominates. Colloid formation clearly requires higher temperatures (typically around 200 deg C). This is a strong evidence that efficient F-center diffusion is necessary for the formation of metallic particles (colloids) in the bulk of the crystals. Desorption of alkali atoms from alkali halides at temperatures around room temperature is due to weakly bound alkali atoms. For elevated temperatures the stability of the metallic clusters in the bulk of the crystals (i.e. colloids) are the rate limiting process. (author)

Luminescence of Er3+ doped double lead halide crystals under X-ray, UV, VIS and IR excitation

Science.gov (United States)

Serazetdinov, A. R.; Smirnov, A. A.; Pustovarov, V. A.; Isaenko, L. I.

2017-09-01

Er3+ doped double lead halide crystals incorporate a number of properties making them interesting for practical use in light conducting materials. X-ray excited luminescence (XRL) spectra, photoluminescence (PL) spectra in region of 1.5-3.5 eV, photoluminescence excitation (PLE) spectra (2.75-5 eV) and anti-stokes luminescence (ASL) spectra were measured at room temperature in KPb2Cl5 (KPC) and RbPb2Br5 (RPB) matrices doped with Er3+ (1%) ions and in KPC doped with Er3++ Yb3+ ions(1:3 ratio concentration). Intraconfigurational f→f transitions are observed in Er3+ ions in most of the cases. The concrete spectrum form is strongly dependent on the excitation energy. Under 980 nm excitation upper Er3+ levels are excited, showing upconversional processes. In case of 313 nm (UV) and 365 nm (VIS) excitation self trapped exciton luminescence was detected in RPB crystal. Additional Yb3+ doping ions strongly increase quantum yield under 980 nm excitation and this doping cause insignificant influence on quantum yield under VIS or UV excitation.

Evaporative crystallization of salts from Electrodialysis concentrated brine at atmospheric and subatmospheric pressures

Science.gov (United States)

Wang, Dong; Du, Wei; Cheng, Penggao; Tang, Na; Wang, Xuekui

2018-02-01

A large amount of concentrated brine was produced as by-product during the process of the electrodialysis seawater desalination. In this study, the crystallization sequences of different salts from the brine through evaporative crystallization at both atmospheric and subatmospheric pressures were investigated in detail. The profile of the boiling temperature with density and the relationship between the boiling temperature and the pressure were recorded. The combination of Powder X-Ray Diffraction and the polarizing microscope was employed to identify the salts in the solid form. It can be inferred that NaCl crystallized out firstly and then MgSO4·6H2O and CaSO4 precipitate in order at both atmospheric and subatmospheric pressures, and it should be noticed that CaSO4 crystallized as anhydrate at 70°C and 90°C while as dihydrate at 50°C. At the end of all the experiments the precipitation rates of CaSO4 and NaCl have reached to more than 95% while MgSO4 only reached to about 60%.

Superconducting nitride halides MNX (M = Ti, Zr, Hf; X = Cl, Br, I)

Energy Technology Data Exchange (ETDEWEB)

Schurz, Christian M.; Shlyk, Larysa; Schleid, Thomas; Niewa, Rainer [Stuttgart Univ. (Germany). Inst. fuer Anorganische Chemie

2011-07-01

Two different polymorphs of the metal nitride halides MNX (M = Ti, Zr, Hf; X = Cl, Br, I) are known to crystallize in layered structures. The two crystal structures differ in the way {sub {infinity}}{sup 2}{l_brace}X[M{sub 2}N{sub 2}]X{r_brace} slabs are stacked along the c-axes. Metal atoms and/or organic molecules can be intercalated into the van-der-Waals gap between these layers. After such an electron-doping via intercalation the prototypic band insulators change into superconductors with moderate high critical temperatures T{sub c} up to 25.5 K. This review gathers information on synthesis routes, structural characteristics and properties of the prototypic nitride halides and the derivatives after electron-doping with a focus on superconductivity. (orig.)

Impact of the organic halide salt on final perovskite composition for photovoltaic applications

KAUST Repository

Moore, David T.; Sai, Hiroaki; Wee Tan, Kwan; Estroff, Lara A.; Wiesner, Ulrich

2014-01-01

The methylammonium lead halide perovskites have shown significant promise as a low-cost, second generation, photovoltaic material.Despite recent advances, however, there are still a number of fundamental aspects of their formation as well

Ground state depletion – A step towards mid-IR lasing of doped silver halides

Energy Technology Data Exchange (ETDEWEB)

Tsur, Yuval, E-mail: yuvaltsu@post.tau.ac.il [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel); Goldring, Sharone [Applied Physics Division, Soreq NRC, Yavne 81800 (Israel); Galun, Ehud [DDR& D, Ministry of Defense (Israel); Katzir, Abraham [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel)

2016-07-15

We show for the first time ground state absorption saturation in a doped silver halide crystal (AgCl{sub x}Br{sub 1−x}), specifically with cobalt. Spectroscopic studies showed absorption bands in the 1.4–2.5 μm region and emission bands in the 3.8–5.0 μm region, with a 1.5 ms lifetime at low temperatures. Absorption saturation indicates a good low and room temperature lasing feasibility at 4.1 μm. In addition, a comparison of cobalt, nickel and iron as dopants is presented. These doped silver halide crystals can be extruded to form optical fibers, possibly introducing a new family of fiber lasers for the middle infrared.

Environmental Friendly Azide-Alkyne Cycloaddition Reaction of Azides, Alkynes, and Organic Halides or Epoxides in Water： Efficient ＂Click＂ Synthesis of 1,2,3-Triazole Derivatives by Cu Catalyst

Institute of Scientific and Technical Information of China (English)

刘建明; 刘慕文; 岳园园; 姚美焕; 卓克垒

2012-01-01

An efficient click synthesis of 1,2,3-triazole derivatives from benzyl halides or alkyl halides, epoxides, terminal alkynes, and sodium azides in the presence of copper salts and relative benzimidazole salts have been developed. This procedure eliminates the need to handle potentially organic azides, which are generated in situ. A broad spec- trum of substrates can participate in the process effectively to produce the desired products in good yields.

Secondary emission of negative ions and electrons resulting from electronic sputtering of cesium salts

International Nuclear Information System (INIS)

Allali, H.; Nsouli, B.; Thomas, J.P.

1993-04-01

Secondary ion emission of negative ions and electrons from alkali salts bombarded with high energy (9 MeV) Ar +++ is discussed. Quite different features are observed according to the nature of the salt investigated (halide or oxygenated). In the case of cesium, the electron emission from halides is characterized by intense electron showers (several hundred electrons) with narrow distributions in intensity and orientation. Conversely, for oxygenated salts, these distributions are broader, much less intense (one order of magnitude), and the ion emission exhibits an dissymmetry, which has never been observed for inorganics. This last result is interpreted in terms of radiolysis of the oxygenated salt, a process well documented for gamma-ray irradiation, but not yet reported in secondary ion emission. (author) 17 refs.; 10 figs

Radiation chemistry of the alkali halides

International Nuclear Information System (INIS)

Robinson, V.J.; Chandratillake, M.R.

1987-01-01

By far the most thoroughly investigated group of compounds in solid-state radiation chemistry are the alkali halides. Some of the reasons are undoubtedly practical: large single crystals of high purity are readily prepared. The crystals are transparent over a wide range of wavelengths. They are more sensitive to radiation damage than most other ionic solids. The crystals have simple well-defined structures, and the products of radiolysis have also in many cases been clearly identified by a variety of experimental techniques, the most important being optical methods and electron paramagnetic resonance (EPR). In recent years the application of pulse techniques-radiolysis and laser photolysis-has yielded a wealth of information concerning the mechanisms of the primary processes of radiation damage, on the one hand, and of thermal and photolytic reactions that the radiolysis products undergo, on the other

Crystal structures of seven molecular salts derived from benzylamine and organic acidic components

Science.gov (United States)

Wen, Xianhong; Jin, Xiunan; Lv, Chengcai; Jin, Shouwen; Zheng, Xiuqing; Liu, Bin; Wang, Daqi; Guo, Ming; Xu, Weiqiang

2017-07-01

Cocrystallization of the commonly available organic amine, benzylamine, with a series of organic acids gave a total of seven molecular salts with the compositions: (benzylamine): (p-toluenesulfonic acid) (1) [(HL)+ · (tsa-)], (benzylamine): (o-nitrobenzoic acid) (2) [(HL+) · (onba)-], (benzylamine): (3,4-methylenedioxybenzoic acid) (3) [(HL+) · (mdba-)], (benzylamine): (mandelic acid) (4) [(HL+) · (mda-)], (benzylamine): (5-bromosalicylic acid)2(5) [(HL+) · (bsac-) · (Hbsac)], (benzylamine): (m-phthalic acid) (6) [(HL+) · (Hmpta-)], and (benzylamine)2: (trimesic acid) (7) [(HL+)2 · (Htma2-)]. The seven salts have been characterised by X-ray diffraction technique, IR, and elemental analysis, and the melting points of all the salts were also reported. And their structural and supramolecular aspects are fully analyzed. The result reveals that among the seven investigated crystals the NH2 groups in the benzylamine moieties are protonated when the organic acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted Nsbnd H⋯O hydrogen bond formation between the ammonium and the deprotonated acidic groups. Except the Nsbnd H⋯O hydrogen bond, the Osbnd H⋯O hydrogen bonds (charge assisted or neutral) were also found at the salts 4-7. Further analysis of the crystal packing of the salts indicated that a different family of additional CHsbnd O/CH2sbnd O, CHsbnd π/CH2sbnd π, Osbnd O, and Osbnd Cπ associations contribute to the stabilization and expansion of the total high-dimensional (2D-3D) framework structures. For the coexistence of the various weak nonbonding interactions these structures adopted homo or hetero supramolecular synthons or both. Some classical supramolecular synthons, such as R42(8), R43(10) and R44(12), usually observed in organic solids of organic acids with amine, were again shown to be involved in constructing most of these hydrogen bonding networks.

Molten salts in nuclear reactors; Les sels fondus dans les reacteurs nucleaires

Energy Technology Data Exchange (ETDEWEB)

Dirian, J; Saint-James, [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1959-07-01

Collection of references dealing with the physicochemical studies of fused salts, in particular the alkali and alkali earth halides. Numerous binary, ternary and quaternary systems of these halides with those of uranium and thorium are examined, and the physical properties, density, viscosity, vapour pressure etc... going from the halides to the mixtures are also considered. References relating to the corrosion of materials by these salts are included and the treatment of the salts with a view to recuperation after irradiation in a nuclear reactor is discussed. (author) [French] Bibliographie regroupant l'etude physico-chimique des sels fondus, en particulier des halogenures alcalins et alcalino-terreux. On etudie de nombreux systemes binaires, ternaires et quaternaires de ces halogenures avec des halogenures d'uranium, et de thorium. On etudie egalement les proprietes physiques des halogenures ou des melanges d'halogenures (densite, viscosite, tension de vapeur, etc...). On donne egalement des references quant a la corrosion des materiaux par ces sels, et le traitement de ceux-ci en vue de recuperation, apres irradiation dans un reacteur nucleaire. (auteur)

A non-multimacrocyclic heteroditopic receptor that cooperatively binds and effectively extracts KAcO salt.

Science.gov (United States)

Zakrzewski, Maciej; Kwietniewska, Natalia; Walczak, Wojciech; Piątek, Piotr

2018-06-06

Prepared in only three synthetic steps, a non-multimacrocyclic heteroditopic receptor binds potassium salts of halides and carboxylates with unusually high cooperativity, suggesting salt binding as associated ion-pairs. Unprecedented extraction of highly hydrophilic KAcO salt from water to organic solution is also demonstrated.

Synthesis, growth, structural, optical and thermal properties of a new organic salt crystal: 3-nitroanilinium trichloroacetate

Science.gov (United States)

Selvakumar, E.; Chandramohan, A.; Anandha Babu, G.; Ramasamy, P.

2014-09-01

A new organic non-linear optical salt 3-nitroanilinium trichloroacetate has been synthesized and single crystals grown by slow solvent evaporation solution growth technique at room temperature using methanol as the solvent. The 1H and 13C Nuclear magnetic resonance spectra were recorded to establish the molecular structure of the title salt. The crystal structure of the title crystal has been determined by single crystal X-ray diffraction analysis and it belongs to monoclinic crystal system with non-centrosymmetric space group P21. Fourier transform infrared spectral study has been carried out to confirm the presence of various functional groups. The optical transmittance spectrum was recorded in the range 200-2500 nm, to find the optical transmittance window and lower cut off wavelength. The thermo gravimetric and differential thermal analyses were carried out to establish the thermal stability of the title crystal. The second harmonic generation in the title crystal was confirmed by the modified Kurtz-Perry powder test employing the Nd: YAG laser as the source for infrared radiation.

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Webster, R., E-mail: ross.webster07@imperial.ac.uk; Harrison, N. M. [Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Bernasconi, L. [Rutherford Appleton Laboratory, STFC, Harwell Oxford, Didcot OX11 0QX (United Kingdom)

2015-06-07

We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

Two Voriconazole salts: Syntheses, crystal structures, solubility and bioactivities

Science.gov (United States)

Tang, Gui-Mei; Wang, Yong-Tao

2018-01-01

Two Voriconazole salts, namely, (H2FZ)2+·2(Cl-) (1) and (HFZ)+·NO3- (2) (FZ = (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidiny)-1-(1H-1,2,4-triazol-1-yl)-2-butanol) have been obtained through the reaction of Voriconazole, hydrochloric acid and nitrate acid, respectively. They were structurally characterized by FT-IR, elemental analyses (EA), single crystal X-ray diffraction, and thermogravimetric analysis (TGA). A variety of hydrogen bonds (Osbnd H⋯N, Nsbnd H⋯Cl/O, Csbnd H⋯N/OF/Cl) were observed in the compounds 1 and 2, through which a 3D supramolecular architecture is generated. Both two salts 1 and 2 show the promising bioactivities against Aspergillus species (Aspergillus niger, Aspergillus terreus, Aspergillus fumigatus and Aspergillus flavus) and Candida ones (Candida albicans, Candida krusei, Candida glabrata and Cryptococcus neoformans), which is obviously more excellent than that of FZ. Additionally, the solubility of two salts is considerably higher than that of the drug Voriconazole.

Barium halide nanocrystals in fluorozirconate based glass ceramics for scintillation application

Energy Technology Data Exchange (ETDEWEB)

Selling, J.

2007-07-01

Europium (Eu)-activated barium halide nanocrystals in fluorozirconate based glass ceramics represent a promising class of Xray scintillators. The scintillation in these glass ceramics is mainly caused by the emission of divalent Eu incorporated in hexagonal BaCl{sub 2} nanocrystals which are formed in the glass matrix upon appropriate annealing. Experiments with cerium (Ce)-activated fluorozironate glass ceramics showed that Ce is an interesting alternative. In order to get a better understanding of the scintillation mechanism in Eu- or Ce-activated barium halide nanocrystals, an investigation of the processes in the corresponding bulk material is essential. The objective of this thesis is the investigation of undoped, Eu-, and Ce-doped barium halides by X-ray excited luminescence (XL), pulse height, and scintillation decay spectra. That will help to figure out which of these crystals has the most promising scintillation properties and would be the best nanoparticles for the glass ceramics. Furthermore, alternative dopants like samarium (Sm) and manganese (Mn) were also investigated. Besides the above-mentioned optical investigation electron paramagnetic resonance (EPR) and Moessbauer measurements were carried out in order to complete the picture of Eu-doped barium halides. The EPR data of Eu-doped BaI{sub 2} is anticipated to yield more information about the crystal field and crystal structure that will help to understand the charge carrier process during the scintillation process. The main focus of the Moessbauer investigations was set on the Eu-doped fluorochlorozirconate glass ceramics. The results of this investigation should help to improve the glass ceramics. The Eu{sup 2+}/Eu{sup 3+} ratio in the glass ceramics should be determined and optimize favor of the Eu{sup 2+}. We also want to distinguish between Eu{sup 2+} in the glass matrix and Eu{sup 2+} in the nanocrystals. For a better understanding of Moessbauer spectroscopy on Eu also measurements on Eu in a

Barium halide nanocrystals in fluorozirconate based glass ceramics for scintillation application

International Nuclear Information System (INIS)

Selling, J.

2007-01-01

Europium (Eu)-activated barium halide nanocrystals in fluorozirconate based glass ceramics represent a promising class of Xray scintillators. The scintillation in these glass ceramics is mainly caused by the emission of divalent Eu incorporated in hexagonal BaCl 2 nanocrystals which are formed in the glass matrix upon appropriate annealing. Experiments with cerium (Ce)-activated fluorozironate glass ceramics showed that Ce is an interesting alternative. In order to get a better understanding of the scintillation mechanism in Eu- or Ce-activated barium halide nanocrystals, an investigation of the processes in the corresponding bulk material is essential. The objective of this thesis is the investigation of undoped, Eu-, and Ce-doped barium halides by X-ray excited luminescence (XL), pulse height, and scintillation decay spectra. That will help to figure out which of these crystals has the most promising scintillation properties and would be the best nanoparticles for the glass ceramics. Furthermore, alternative dopants like samarium (Sm) and manganese (Mn) were also investigated. Besides the above-mentioned optical investigation electron paramagnetic resonance (EPR) and Moessbauer measurements were carried out in order to complete the picture of Eu-doped barium halides. The EPR data of Eu-doped BaI 2 is anticipated to yield more information about the crystal field and crystal structure that will help to understand the charge carrier process during the scintillation process. The main focus of the Moessbauer investigations was set on the Eu-doped fluorochlorozirconate glass ceramics. The results of this investigation should help to improve the glass ceramics. The Eu 2+ /Eu 3+ ratio in the glass ceramics should be determined and optimize favor of the Eu 2+ . We also want to distinguish between Eu 2+ in the glass matrix and Eu 2+ in the nanocrystals. For a better understanding of Moessbauer spectroscopy on Eu also measurements on Eu in a CaF 2 host lattice were carried

Large polarons in lead halide perovskites

OpenAIRE

Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

2017-01-01

Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3 ? framewor...

Monocrystallomimicry in the aerosols of ammonium and cesium halides

International Nuclear Information System (INIS)

Melikhov, I.V.; Kitova, E.N.; Kozlovskaya, EhD.; Kamenskaya, A.N.; Mikheev, N.B.; Kulyukhin, S.A.

1997-01-01

It is experimentally shown that initial CsI and NH 4 Hal nanocrystals combining into mixed aggregates of polyhedral form (pseudo monocrystals) are formed in the process of cocrystallization of ammonium halide and cesium iodide. The origination and growth of the pseudo monocrystals on the account of successive addition of initial crystals is described by the Fokker-Plank equation [ru

Influence of PbCl2 content in PbI2 solution of DMF on the absorption, crystal phase, morphology of lead halide thin films and photovoltaic performance in planar perovskite solar cells

International Nuclear Information System (INIS)

Wang, Mao; Shi, Chengwu; Zhang, Jincheng; Wu, Ni; Ying, Chao

2015-01-01

In this paper, the influence of PbCl 2 content in PbI 2 solution of DMF on the absorption, crystal phase and morphology of lead halide thin films was systematically investigated and the photovoltaic performance of the corresponding planar perovskite solar cells was evaluated. The result revealed that the various thickness lead halide thin film with the small sheet-like, porous morphology and low crystallinity can be produced by adding PbCl 2 powder into PbI 2 solution of DMF as a precursor solution. The planar perovskite solar cell based on the 300-nm-thick CH 3 NH 3 PbI 3−x Cl x thin film by the precursor solution with the mixture of 0.80 M PbI 2 and 0.20 M PbCl 2 exhibited the optimum photoelectric conversion efficiency of 10.12% along with an open-circuit voltage of 0.93 V, a short-circuit photocurrent density of 15.70 mA cm −2 and a fill factor of 0.69. - Graphical abstract: The figure showed the surface and cross-sectional SEM images of lead halide thin films using the precursor solutions: (a) 0.80 M PbI 2 , (b) 0.80 M PbI 2 +0.20 M PbCl 2 , (c) 0.80 M PbI 2 +0.40 M PbCl 2 , and (d) 0.80 M PbI 2 +0.60 M PbCl 2 . With the increase of the PbCl 2 content in precursor solution, the size of the lead halide nanosheet decreased and the corresponding thin films gradually turned to be porous with low crystallinity. - Highlights: • Influence of PbCl 2 content on absorption, crystal phase and morphology of thin film. • Influence of perovskite film thickness on photovoltaic performance of solar cell. • Lead halide thin film with small sheet-like, porous morphology and low crystallinity. • Planar solar cell with 300 nm-thick perovskite thin film achieved PCE of 10.12%.

A model for additive transport in metal halide lamps containing mercury and dysprosium tri-iodide

NARCIS (Netherlands)

Beks, M.L.; Haverlag, M.; Mullen, van der J.J.A.M.

2008-01-01

The distribution of additives in a metal halide lamp is examined through numerical modelling. A model for a lamp containing sodium iodide additives has been modified to study a discharge containing dysprosium tri-iodide salts. To study the complex chemistry the method of Gibbs minimization is used

Synthesis, growth, structural, optical, thermal, electrical and mechanical properties of hydrogen bonded organic salt crystal: Triethylammonium-3, 5-dinitrosalicylate

Science.gov (United States)

Rajkumar, Madhu; Chandramohan, Angannan

2017-04-01

Triethylammonium-3, 5-dinitrosalicylate, an organic salt was synthesized and single crystals grown by slow solvent evaporation solution growth technique using methanol as a solvent. The presence of various functional groups and mode of vibrations has been confirmed by FT-IR spectroscopic technique. The UV-vis-NIR Spectrum was recorded in the range 200-1200 nm to find optical transmittance window and lower cut off wavelength of the title crystal. The formation of the salt and the molecular structure was confirmed by NMR spectroscopic technique. Crystal system, crystalline nature, cell parameters and hydrogen bonding interactions of the grown crystal were determined by single crystal x-ray diffraction analysis. The thermal characteristics of grown crystal were analyzed by thermo gravimetric and differential thermal analyses. Dielectric studies were carried out to study the distribution of charges within the crystal. The mechanical properties of the title crystal were studied by Vicker's microhardness technique.

Zinc(II) halide complexes with 2-methoxyaniline ligand: Synthesis, characterization, thermal analyses, crystal structure determination and luminescent properties

Science.gov (United States)

Amani, Vahid

2018-03-01

Three new mononuclear zinc(II) complexes, [Zn(2-MeO-C6H4NH2)2X2] (X is Cl in 1, Br in 2 and I in 3), were prepared from the reactions of ZnX2 with 2-methoxyaniline (2-MeO-C6H4NH2) ligand in methanol. Suitable crystals of these complexes were obtained for X-ray diffraction measurements by slow evaporation of methanol solution at room temperature. The three complexes were thoroughly characterized by thermogravimetric analysis, elemental analysis (CHNO), spectral methods (IR, UV-Vis, 13C{1H}NMR, 1H NMR and luminescence), and single crystal X-ray diffraction. The X-ray structural analysis indicated that in the structures of these complexes, the zinc(II) cation is four-coordinated in a distorted tetrahedral configuration by two N atoms from two 2-methoxyanyline ligands and two halide anions. Also, in these complexes intermolecular interactions, for example Nsbnd H⋯X hydrogen bonds (in 1-3), Csbnd H⋯X hydrogen bonds (in 3), Csbnd H⋯π interactions (in 1 and 2) and π⋯π interactions (in 3), are effective in the stabilization of the crystal structures. In addition, the luminescence spectra of all complexes in methanolic solution show that the intensity of their emission bands is stronger than that for free 2-methoxyaniline ligand.

Methacrylic Zwitterionic, Thermoresponsive, and Hydrophilic (Co)Polymers via Cu(0)-Polymerization: The Importance of Halide Salt Additives.

Science.gov (United States)

Simula, Alexandre; Anastasaki, Athina; Haddleton, David M

2016-02-01

The synthesis of hydrophilic, thermoresponsive, and zwitterionic polymethacrylates is reported by Cu(0)-mediated reversible deactivation radical polymerization in water and/or water/alcohol mixtures. The predisproportionation of [Cu(I) (PMDETA)Cl] in water prior to initiator and monomer addition is exploited to yield well-defined polymethacrylates with full monomer conversions in 30 min. The addition of supplementary halide salts (NaCl) enables the synthesis of various molecular weight poly[poly(ethylene glycol) methyl ether methacrylate] (PEGMA475) (DPn = 10-80, Mn ≈ 10,000-40 000 g mol(-1)) with full monomer conversion and narrow molecular weight distributions attained in all cases (Đ ≈ 1.20-1.30). A bifunctional PEG initiator (average Mn ≈ 1000 g mol(-1)) is utilized for the polymerization of a wide range of methacrylates including 2-dimethylaminoethyl methacrylate, 2-morpholinoethyl methacrylate, [2-(methacryloyloxy)ethyl]dimethyl-(3-sulfopropyl)ammonium hydroxide, and 2-methacryloyloxyethyl phosphorylcholine. Despite the high water content, high end group fidelity is demonstrated by in situ chain extensions and block copolymerizations with PEGMA475 yielding well-defined functional telechelic pentablock copolymers within 2.5 h. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Crystal growth of new charge-transfer salts based on π-conjugated donor molecules

Energy Technology Data Exchange (ETDEWEB)

Morherr, Antonia, E-mail: morherr@stud.uni-frankfurt.de [Physikalisches Institut, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main (Germany); Witt, Sebastian [Physikalisches Institut, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main (Germany); Chernenkaya, Alisa [Graduate School Materials Science in Mainz, 55128 Mainz (Germany); Institut für Physik, Johannes Gutenberg-Universität, 55099 Mainz (Germany); Bäcker, Jan-Peter [Physikalisches Institut, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main (Germany); Schönhense, Gerd [Institut für Physik, Johannes Gutenberg-Universität, 55099 Mainz (Germany); Bolte, Michael [Institut für anorganische Chemie, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main (Germany); Krellner, Cornelius [Physikalisches Institut, Goethe-Universität Frankfurt am Main, 60438 Frankfurt am Main (Germany)

2016-09-01

New charge transfer crystals of π-conjugated, aromatic molecules (phenanthrene and picene) as donors were obtained by physical vapor transport. The melting behavior, optimization of crystal growth and the crystal structure are reported for charge transfer salts with (fluorinated) tetracyanoquinodimethane (TCNQ-F{sub x}, x=0, 2, 4), which was used as acceptor material. The crystal structures were determined by single-crystal X-ray diffraction. Growth conditions for different vapor pressures in closed ampules were applied and the effect of these starting conditions for crystal size and quality is reported. The process of charge transfer was investigated by geometrical analysis of the crystal structure and by infrared spectroscopy on single crystals. With these three different acceptor strengths and the two sets of donor materials, it is possible to investigate the distribution of the charge transfer systematically. This helps to understand the charge transfer process in this class of materials with π-conjugated donor molecules.

Solution-Phase Synthesis of Cesium Lead Halide Perovskite Nanowires.

Science.gov (United States)

Zhang, Dandan; Eaton, Samuel W; Yu, Yi; Dou, Letian; Yang, Peidong

2015-07-29

Halide perovskites have attracted much attention over the past 5 years as a promising class of materials for optoelectronic applications. However, compared to hybrid organic-inorganic perovskites, the study of their pure inorganic counterparts, like cesium lead halides (CsPbX3), lags far behind. Here, a catalyst-free, solution-phase synthesis of CsPbX3 nanowires (NWs) is reported. These NWs are single-crystalline, with uniform growth direction, and crystallize in the orthorhombic phase. Both CsPbBr3 and CsPbI3 are photoluminescence active, with composition-dependent temperature and self-trapping behavior. These NWs with a well-defined morphology could serve as an ideal platform for the investigation of fundamental properties and the development of future applications in nanoscale optoelectronic devices based on all-inorganic perovskites.

Study of absorption spectra for alkali and alkaline earth metal salts in flameless atomic absorption spectrometry using a carbon tube atomizer

International Nuclear Information System (INIS)

Yasuda, Seiji; Kakiyama, Hitoo

1975-01-01

Absorption spectra of various salts such as alkali metal salts, alkaline earth dichlorides, and ammonium halides were investigated and absorptions of some molecular species produced in the carbon tube were identified. The aqueous solution (20 μl) containing 1.0 mg/ml of each salt was placed in the carbon tube atomizer and heated in a similar manner to usual flameless atomic absorption method. D 2 -lamp was used as a continuous light source and argon gas was employed as an inert sheath gas. The spectra were obtained over the range of wavelength 200 to 350 nm. When alkali halides were feeded, the absorption spectra agreed with those of alkali halide vapors. Therefore, in such cases vapors of the alkali halides were probably produced by the sublimation or vaporization in the atomizer. The spectra of alkali perchlorates were considered to be those of alkali chlorides produced by the pyrolysis of the perchlorates in the atomizer. The absorptions of alkaline earth chlorides below 250 nm were probably due to their gaseous states. Sulfur dioxide was found to be produced by the pyrolysis of alkali sulfates, bisulfates and sulfites in the atomizer, Alkali phosphates and pyrophosphates gave almost identical spectra below 300 nm. Gamma band spectrum of nitrogen monoxide was observed from 200 to 240 nm during ashing at bout 330 0 C for alkali nitrates and nitrites. Ammonia vapor was produced from ammonium halides during drying at about 170 0 C. Although the absorptions of alkali carbonates and hydroxides were almost undetectable, the same spectra as those of alkali halides were observed by the addition of ammonium halides to the solutions of alkali compounds. This shows that alkali halides are produced in the atomizer by the addition of halide ions. (auth.)

Finding New Perovskite Halides via Machine learning

Directory of Open Access Journals (Sweden)

Ghanshyam ePilania

2016-04-01

Full Text Available Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach towards rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning via building a support vector machine (SVM based classifier that uses elemental features (or descriptors to predict the formability of a given ABX3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br or I anion in the perovskite crystal structure. The classification model is built by learning from a dataset of 181 experimentally known ABX3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. The trained and validated models then predict, with a high degree of confidence, several novel ABX3 compositions with perovskite crystal structure.

Finding New Perovskite Halides via Machine learning

Science.gov (United States)

Pilania, Ghanshyam; Balachandran, Prasanna V.; Kim, Chiho; Lookman, Turab

2016-04-01

Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach towards rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning) via building a support vector machine (SVM) based classifier that uses elemental features (or descriptors) to predict the formability of a given ABX3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br or I anion) in the perovskite crystal structure. The classification model is built by learning from a dataset of 181 experimentally known ABX3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. The trained and validated models then predict, with a high degree of confidence, several novel ABX3 compositions with perovskite crystal structure.

The role of lipids and salts in two-dimensional crystallization of the glycine-betaine transporter BetP from Corynebacterium glutamicum

DEFF Research Database (Denmark)

Tsai, Ching-Ju; Ejsing, Christer S.; Shevchenko, Andrej

2007-01-01

The osmoregulated and chill-sensitive glycine-betaine transporter (BetP) from Corynebacterium glutamicum was reconstituted into lipids to form two-dimensional (2D) crystals. The sensitivity of BetP partly bases on its interaction with lipids. Here we demonstrate that lipids and salts influence...... crystal morphology and crystallinity of a C-terminally truncated BetP. The salt type and concentration during crystallization determined whether crystals grew in the form of planar-tubes, sheets or vesicles, while the lipid type influenced crystal packing and order. Three different lipid preparations...... for 2D crystallization were compared. Only the use of lipids extracted from C. glutamicum cells led to the formation of large, well-ordered crystalline areas. To understand the lipid-derived influence on crystallinity, lipid extracts from different stages of the crystallization process were analyzed...

The nonmetal-metal transition in solutions of metals in molten salts

International Nuclear Information System (INIS)

Tosi, M.P.

1997-04-01

Solutions of metals in molten salts present a rich phenomenology: localization of electrons in disordered ionic media, activated electron transport increasing with metal concentration towards a nonmetal-metal (NM-M) transition, and liquid-liquid phase separation. A brief review of progress in the study of these systems is given in this article, with main focus on the NM-M transition. After recalling the known NM-M behaviour of the component elements in the case of expanded fluid alkali metals and mercury and of solid halogens under pressure, the article focuses on liquid metal - molten salt solutions and traces the different NM-M behaviours of the alkalis in their halides and of metals added to polyvalent metal halides. (author). 51 refs, 2 figs

Lead Halide Perovskite Nanocrystals in the Research Spotlight: Stability and Defect Tolerance

Science.gov (United States)

2017-01-01

This Perspective outlines basic structural and optical properties of lead halide perovskite colloidal nanocrystals, highlighting differences and similarities between them and conventional II–VI and III–V semiconductor quantum dots. A detailed insight into two important issues inherent to lead halide perovskite nanocrystals then follows, namely, the advantages of defect tolerance and the necessity to improve their stability in environmental conditions. The defect tolerance of lead halide perovskites offers an impetus to search for similar attributes in other related heavy metal-free compounds. We discuss the origins of the significantly blue-shifted emission from CsPbBr3 nanocrystals and the synthetic strategies toward fabrication of stable perovskite nanocrystal materials with emission in the red and infrared parts of the optical spectrum, which are related to fabrication of mixed cation compounds guided by Goldschmidt tolerance factor considerations. We conclude with the view on perspectives of use of the colloidal perovskite nanocrystals for applications in backlighting of liquid-crystal TV displays. PMID:28920080

Exciton-relaxation dynamics in lead halides

International Nuclear Information System (INIS)

Iwanaga, Masanobu; Hayashi, Tetsusuke

2003-01-01

We survey recent comprehensive studies of exciton relaxation in the crystals of lead halides. The luminescence and electron-spin-resonance studies have revealed that excitons in lead bromide spontaneously dissociate and both electrons and holes get self-trapped individually. Similar relaxation has been also clarified in lead chloride. The electron-hole separation is ascribed to repulsive correlation via acoustic phonons. Besides, on the basis of the temperature profiles of self-trapped states, we discuss the origin of luminescence components which are mainly induced under one-photon excitation into the exciton band in lead fluoride, lead chloride, and lead bromide

Atomic forces between noble gas atoms, alkali ions, and halogen ions for surface interactions

Science.gov (United States)

Wilson, J. W.; Outlaw, R. A.; Heinbockel, J. H.

1988-01-01

The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base developed from analysis of the two-body potential data, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas surfaces and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Water purification using organic salts

Science.gov (United States)

Currier, Robert P.

2004-11-23

Water purification using organic salts. Feed water is mixed with at least one organic salt at a temperature sufficiently low to form organic salt hydrate crystals and brine. The crystals are separated from the brine, rinsed, and melted to form an aqueous solution of organic salt. Some of the water is removed from the aqueous organic salt solution. The purified water is collected, and the remaining more concentrated aqueous organic salt solution is reused.

Towards a more effective and reliable salt crystallization test for porous building materials: state of the art

Czech Academy of Sciences Publication Activity Database

Lubelli, B.; Cnudde, V.; Diaz-Goncalves, T.; Franzoni, E.; van Hees, R.; Ioannou, I.; Menéndez, B.; Nunes, Cristiana Lara; Siedel, H.; Stefanidou, M.; Verges-Belmin, V.; Viles, H.

2018-01-01

Roč. 51, č. 2 (2018), č. článku 55. ISSN 1359-5997 Keywords : literature review * salt damage * salt crystallization test * porous materials * RILEM Subject RIV: AL - Art, Architecture, Cultural Heritage OBOR OECD: Materials engineering Impact factor: 2.607, year: 2016 https://link.springer.com/article/10.1617/s11527-018-1180-5

Halide based MBE of crystalline metals and oxides

Energy Technology Data Exchange (ETDEWEB)

Greenlee, Jordan D.; Calley, W. Laws; Henderson, Walter; Doolittle, W. Alan [Georgia Institute of Technology, School of Electrical and Computer Engineering, Atlanta, Georgia (United States)

2012-02-15

A halide based growth chemistry has been demonstrated which can deliver a range of transition metals using low to moderate effusion cell temperatures (30-700 C) even for high melting point metals. Previously, growth with transition metal species required difficult to control electron beam or impurity inducing metal organic sources. Both crystalline oxide and metal films exhibiting excellent crystal quality are grown using this halide-based growth chemistry. Films are grown using a plasma assisted Molecular Beam Epitaxy (MBE) system with metal-chloride precursors. Crystalline niobium, cobalt, iron, and nickel were grown using this chemistry but the technology can be generalized to almost any metal for which a chloride precursor is available. Additionally, the oxides LiNbO{sub 3} and LiNbO{sub 2} were grown with films exhibiting X-ray diffraction (XRD) rocking curve full-widths at half maximum of 150 and 190 arcseconds respectively. LiNbO{sub 2} films demonstrate a memristive response due to the rapid movement of lithium in the layered crystal structure. The rapid movement of lithium ions in LiNbO{sub 2} memristors is characterized using impedance spectroscopy measurements. The impedance spectroscopy measurements suggest an ionic current of.1 mA for a small drive voltage of 5 mV AC or equivalently an ionic current density of {proportional_to}87 A/cm{sup 2}. This high ionic current density coupled with low charge transfer resistance of {proportional_to}16.5 {omega} and a high relaxation frequency (6.6 MHz) makes this single crystal material appealing for battery applications in addition to memristors. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Effect of milling on morphology of molten salt synthesized Sr3Ti2O7 crystals

Directory of Open Access Journals (Sweden)

Kijamnajsuk, S.

2007-07-01

Full Text Available Effect of milling liquid (acetone and ethanol, and milling times on morphology of Sr3Ti2O7 (ST7 crystals grow in molten potassium chloride salt at 1250oC for 4 h was investigated. Two kinds of crystals with different morphologies were found: ST7 crystals having a tabular shape of less than 20 μm diameter and small secondary-phase crystals having high symmetry. Milling starting materials in ethanol yielded ST7 crystals that were up to 3 times thinner than those milled with acetone, increasing the (00l Lotgering factor almost twice that when prepared with acetone. Large crystals become a bit smaller and the number of small crystals increased when the milling time increased.

Febuxostat-Minoxidil Salt Solvates: Crystal Structures, Characterization, Interconversion and Solubility Performance

Directory of Open Access Journals (Sweden)

Li-Yang Li

2018-02-01

Full Text Available Three febuxostat-minoxidil salt solvates with acetone (ACE, tetrahydrofuran (THF and isopropanol (IPA are synthesized by solvent-assisted grinding and characterized by infrared (IR, nuclear magnetic resonance (1H-NMR, single crystal and powder X-ray diffraction (PXRD, thermogravimetry (TG and differential scanning calorimetry (DSC. These febuxostat-minoxidil salt solvates feature isostructural with the same stoichiometries (1:1:1 molecule ratio. The proton transfers from the carboxylic group of febuxostat (FEB to imino N atom of minoxidil (MIN, which forms the motif with combined R 2 2 (9 R 4 2 (8 R 2 2 (9 graph set in the three solvates. The solvents occupy the different positions related to the motif, which results in the apparent differences in PXRD patterns before/after desolvation although they are isostructures. The FEB-MIN·THF was more thermostable than FEB-MIN·ACE and FEB-MIN·IPA relative to solvent removal from DSC patterns, which is different from the results from the solvent-exchange experiments in chemical kinetics. All three salt solvates exhibit increased equilibrium solubility compared to FEB in aqueous medium.

Computer simulation on molten ionic salts

International Nuclear Information System (INIS)

Kawamura, K.; Okada, I.

1978-01-01

The extensive advances in computer technology have since made it possible to apply computer simulation to the evaluation of the macroscopic and microscopic properties of molten salts. The evaluation of the potential energy in molten salts systems is complicated by the presence of long-range energy, i.e. Coulomb energy, in contrast to simple liquids where the potential energy is easily evaluated. It has been shown, however, that no difficulties are encountered when the Ewald method is applied to the evaluation of Coulomb energy. After a number of attempts had been made to approximate the pair potential, the Huggins-Mayer potential based on ionic crystals became the most often employed. Since it is thought that the only appreciable contribution to many-body potential, not included in Huggins-Mayer potential, arises from the internal electrostatic polarization of ions in molten ionic salts, computer simulation with a provision for ion polarization has been tried recently. The computations, which are employed mainly for molten alkali halides, can provide: (1) thermodynamic data such as internal energy, internal pressure and isothermal compressibility; (2) microscopic configurational data such as radial distribution functions; (3) transport data such as the diffusion coefficient and electrical conductivity; and (4) spectroscopic data such as the intensity of inelastic scattering and the stretching frequency of simple molecules. The computed results seem to agree well with the measured results. Computer simulation can also be used to test the effectiveness of a proposed pair potential and the adequacy of postulated models of molten salts, and to obtain experimentally inaccessible data. A further application of MD computation employing the pair potential based on an ionic model to BeF 2 , ZnCl 2 and SiO 2 shows the possibility of quantitative interpretation of structures and glass transformation phenomena

Solution and solid-state studies on the halide binding affinity of perfluorophenyl-armed uranyl-salophen receptors enhanced by anion-π interactions

Energy Technology Data Exchange (ETDEWEB)

Leoni, Luca; Mele, Andrea; Giannicchi, Ilaria; Mihan, Francesco Yafteh; Dalla Cort, Antonella [Dipartimento di Chimica and IMC-CNR, Universita di Roma La Sapienza (Italy); Puttreddy, Rakesh; Jurcek, Ondrej; Rissanen, Kari [University of Jyvaeskylae, Department of Chemistry, Nanoscience Center (Finland)

2016-12-23

The enhancement of the binding between halide anions and a Lewis acidic uranyl-salophen receptor has been achieved by the introduction of pendant electron-deficient arene units into the receptor skeleton. The association and the occurrence of the elusive anion-π interaction with halide anions (as tetrabutylammonium salts) have been demonstrated in solution and in the solid state, providing unambiguous evidence on the interplay of the concerted interactions responsible for the anion binding. (copyright 2016 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Excitonic and electron-hole mechanisms of the creation of Frenkel defect in alkali halides

International Nuclear Information System (INIS)

Lushchik, A.; Kirm, M.; Lushchik, Ch.; Vasil'chenko, E.

2000-01-01

Excitonic and electron-hole (e-h) mechanisms of stable F centre creation by VUV radiation in alkali halide crystals are discussed. In KCl at 4.2 K, the efficiency of stable F-H pair creation is especially high at the direct optical formation of triplet excitons with n=1. At 200-400 K, the creation processes of stable F centres in KCl are especially efficient at the formation of one-halide exciton in the Urbach tail of an exciton absorption. In KCl and KBr, the decay of a cation exciton (∼20 eV) causes the formation of two e-h pairs, while in NaCl a cation exciton (33.5 eV) decays into two e-h and an anion exciton. An elastic uniaxial stress of a crystal excited by VUV radiation decreases the mean free path of excitons before their self-trapping (KI) and increases the mean free path of hot holes before self-trapping (NaCl)

Melting and liquid structure of polyvalent metal halides

International Nuclear Information System (INIS)

Tosi, M.P.

1992-08-01

A short review is given of recent progress in determining and understanding liquid structure types and melting mechanisms for halides of polyvalent metals. The nature of the preferred local coordination for the polyvalent metal ion in the melt can usually be ascertained from data on liquid mixtures with halogen-donating alkali halides. The stability of these local coordination states and the connectivity that arises between them in the approach to the pure melt determines the character of its short-range and possible medium-range order. A broad classification of structural and melting behaviours can be given on the basis of measured melting parameters and transport coefficients for many compounds, in combination with the available diffraction data on the liquid structure of several compounds. Correlations have been shown to exist with a simple indicator of the nature of the chemical bond and also with appropriate parameters of ionic models, wherever the latter are usefully applicable for semiquantitative calculations of liquid structure. Consequences on the mechanisms for valence electron localization in solutions of metallic elements into strongly structured molten salts are also briefly discussed. (author). 46 refs, 4 figs, 2 tabs

Synthesis, characterization and computational studies of zinc(ii)-halide complexes with a bidentate Schiff base ligand (2,5-MeO-ba).sub.2./sub.En: the crystal structure of (2,5-MeO-ba).sub.2./sub.En

Czech Academy of Sciences Publication Activity Database

Khalaji, A.D.; Mighani, H.; Gholinejad, M.; Grivani, G.; Jalali Akerdi, S.; Fejfarová, Karla; Dušek, Michal

2013-01-01

Roč. 54, č. 4 (2013), s. 766-773 ISSN 0022-4766 Institutional research plan: CEZ:AV0Z10100521 Keywords : zinc(II) halides * Schiff base * crystal structure * density functional theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.501, year: 2013

Fabrication and characterization of rubidium/formamidinium-incorporated methylammonium-lead-halide perovskite solar cells

Science.gov (United States)

Kato, Masataka; Suzuki, Atsushi; Ohishi, Yuya; Tanaka, Hiroki; Oku, Takeo

2018-01-01

Fabrication and characterization of perovskite solar cells using mesoporous TiO2 as an electron transporting layer and 2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene as a hole-transporting layer were performed for improving the photovoltaic performance. Additive effects of formamidinium (FA), rubidium (Rb), chlorine (Cl) and bromine (Br) into the methylammonium-lead-halide perovskite crystal on the photovoltaic properties and microstructures were investigated. The photovoltaic parameters of short-circuit current density, conversion efficiency, the surface morphology and domain in the perovskite crystal were characterized. The slight addition of FACl and RbBr to the CH3NH3PbI3 crystal provided homogeneous microstructures with the dispersed crystal domains, which improved the photovoltaic performance. The excess addition of Cl to the perovskite crystal caused nanorod-like crystals, which degraded the photovoltaic performance.

Large polarons in lead halide perovskites

Science.gov (United States)

Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

2017-01-01

Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3− frameworks, irrespective of the cation type. The difference lies in the polaron formation time, which, in CH3NH3PbBr3 (0.3 ps), is less than half of that in CsPbBr3 (0.7 ps). First-principles calculations confirm large polaron formation, identify the Pb-Br-Pb deformation modes as responsible, and explain quantitatively the rate difference between CH3NH3PbBr3 and CsPbBr3. The findings reveal the general advantage of the soft [PbX3]− sublattice in charge carrier protection and suggest that there is likely no mechanistic limitations in using all-inorganic or mixed-cation lead halide perovskites to overcome instability problems and to tune the balance between charge carrier protection and mobility. PMID:28819647

Basic mechanisms of color centres production by excitons in activated alkali halides

International Nuclear Information System (INIS)

Vale, G.

1981-01-01

The paper deals with some peculiarities of colour centers formation which are caused by introduction of the activator in alkali halide crystals. The crystals of KBr and KI activated with Tl + , In + , Sn ++ in concentrations 10 17 -10 18 cm -3 and irradiated with ultraviolet light are studied. Excitation spectra of photostimulated activator luminescence and thermoluminescence were measured. The kinetics of the photostimulated activator luminescence is studied. The conclusion is made that the activator does not affect the primary reaction of exciton decay with F-H pair generation, but only the secondary reactions of colour center production [ru

Understanding the Effects of NaCl, NaBr and Their Mixtures on Silver Nanowire Nucleation and Growth in Terms of the Distribution of Electron Traps in Silver Halide Crystals

Directory of Open Access Journals (Sweden)

Yunjun Rui

2018-03-01

Full Text Available In recent years, many research groups have synthesized ultra-thin silver nanowires (AgNWs with diameters below 30 nm by employing Cl− and Br− simultaneously in the polyol process. However, the yield of AgNWs in this method was low, due to the production of Ag nanoparticles (AgNPs as an unwanted byproduct, especially in the case of high Br− concentration. Here, we investigated the roles of Cl− and Br− in the preparation of AgNWs and then synthesized high aspect ratio (up to 2100 AgNWs in high yield (>85% AgNWs using a Cl− and Br− co-mediated method. We found that multiply-twinned particles (MTPs with different critical sizes were formed and grew into AgNWs, accompanied by a small and large amount of AgNPs for the NaCl and NaBr additives, respectively. For the first time, we propose that the growth of AgNWs of different diameters and yields can be understood based on the electron trap distribution (ETD of the silver halide crystals. For the case of Cl− and Br− co-additives, a mixed silver halide crystal of AgBr1−xClx was formed, rather than the AgBr/AgCl mixture reported previously. In this type of crystal, the ETD is uniform, which is beneficial for the synthesis of AgNWs with small diameter (30~40 nm and high aspect ratio. AgNW transparent electrodes were prepared in air by rod coating. A sheet resistance of 48 Ω/sq and transmittance of 95% at 550 nm were obtained without any post-treatment.

Chemical effects induced by dissolving γ-irradiated alkali halides in aqueous nitrate, permanganate and chromate solutions

International Nuclear Information System (INIS)

Phansalkar, V.K.; Bapat, L.; Ravishankar, D.

1982-01-01

Dissolution of γ-irradiated alkali halides in aqueous solutions of sodium nitrate, potassium permanganate and potassium chromate at neutral pH induces chemical changes leading to the formation of NO 2 - in nitrate, Mn(IV) and Cr(III) species in permanganate and chromate solutions, respectively. Further, the studies on nitrate and permanganate systems show that the amount of NO 2 - and Mn(IV) formed grows by increasing the dose of γ-irradiation of the salt and the amount of irradiated salt. Moreover, the extent of chemical changes effected by irradiated chlorides has been found to be more than that of bromides. The mesh size of the irradiated salt and the presence of scavengers like I - and methanol in the system, affects the yield of NO 2 - . (author)

Hypertension Due to Toxic White Crystals in the Diet: Should We Blame Salt or Sugar?

Science.gov (United States)

DiNicolantonio, James J; O'Keefe, James H

The "Salt Hypothesis" is the notion that an increase in salt intake will increase blood pressure and thus increase the risk of cardiovascular disease (CVD),which has been a point of contention for decades. Despite this, numerous health organizations, dietary guidelines, and government policies advocate population-wide salt restriction. However, there is no conclusive proof that restricting salt intake reduces the risk of hypertension (HTN) and/or CVD events; sodium restriction in fact may paradoxically lead to adverse health outcomes. Importantly, another white crystal, sucrose (or table sugar) but also high-fructose corn syrup are much more detrimental food additives. Indeed, added sugars have the ability to induce hypertension via the promotion of inflammation, oxidative stress, insulin resistance, and obesity. Considering that there is no physiologic requirement for dietary carbohydrate, there is little reason to suspect adverse health consequences from cutting back on sugar. This paper reviews the evidence relating to salt and sugar on HTN and CVD. Based on our review of the scientific literature, guidelines should focus more on reducing sugar rather than salt for the prevention and treatment of HTN and its consequences. Copyright © 2016 Elsevier Inc. All rights reserved.

Photofragmentation of metal halides

International Nuclear Information System (INIS)

Veen, N.J.A. van.

1980-01-01

The author deals with photodissociation of molecules of alkali halides. It is shown that the total absorption cross section consists of two contributions arising from transitions to excited states of total electronic angular momentum Ω=0 + and Ω=1. From the inversion of the absorption continua potential energy curves of the excited states can be constructed in the Franck-Condon region. It is found that for all alkali halides the 0 + state is higher in energy than the Ω=1 state. Extensive studies are reported on three thallium halides, TlI, TlBr and TlCl at various wavelengths covering the near ultraviolet region. (Auth.)

Drug‑Drug and Drug‑Nutraceutical Cocrystal/Salt as Alternative Medicine for Combination Therapy: A Crystal Engineering Approach

OpenAIRE

Ranjit Thakuria; Bipul Sarma

2018-01-01

The pre-formulation of pharmaceutical cocrystals and salts is a concept of crystal engineering that has emerged as a promising technique for drug development in pharmaceutical industry. Recent introduction of pharmaceutical cocrystals in regulatory guidelines of US Food and Drug Administration (FDA) made them one of the potential alternatives when salt preparation is not feasible. Apart from generally regarded as safe (GRAS) coformers, drug‑drug and drug‑nutraceutical cocrystals are recent ad...

Positrons in ionic crystals

International Nuclear Information System (INIS)

Pareja, R.

1988-01-01

Positron annihilation experiments in ionic crystals are reviewed and their results are arranged. A discussion about the positron states in these materials is made in the light of these results and the different proposed models. The positronium in alkali halides is specially considered. (Author)

Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6, the new tellurite halides of the tetragonal Rb_6LiNd_1_1[SeO_3]_1_2Cl_1_6 structure type

International Nuclear Information System (INIS)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-01-01

Two new rare-earth – alkali – tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs_7Sm_1_1[TeO_3]_1_2Cl_1_6 (I) and Rb_7Nd_1_1[TeO_3]_1_2Br_1_6 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn_1_1(TeO_3)_1_2] and [M_6X_1_6] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted. - Graphical abstract: Two new rare-earth – alkali – tellurium oxide halides were predicted and synthesized. - Highlights: • Two new rare-earth – alkali – tellurium oxide halides were synthesized. • They adopt slab structure of rare earth-tellurium-oxygen and CsCl-like slabs. • The Br-based CsCl-like slabs have been observed first in this layered family.

Calcium phosphate cements with strontium halides as radiopacifiers.

Science.gov (United States)

López, Alejandro; Montazerolghaem, Maryam; Engqvist, Håkan; Ott, Marjam Karlsson; Persson, Cecilia

2014-02-01

High radiopacity is required to monitor the delivery and positioning of injectable implants. Inorganic nonsoluble radiopacifiers are typically used in nondegradable bone cements; however, their usefulness in resorbable cements is limited due to their low solubility. Strontium halides, except strontium fluoride, are ionic water-soluble compounds that possess potential as radiopacifiers. In this study, we compare the radiopacity, mechanical properties, composition, and cytotoxicity of radiopaque brushite cements prepared with strontium fluoride (SrF2 ), strontium chloride (SrCl2 ·6H2 O), strontium bromide (SrBr2 ), or strontium iodide (SrI2 ). Brushite cements containing 10 wt % SrCl2 ·6H2 O, SrBr2 , or SrI2 exhibited equal to or higher radiopacity than commercial radiopaque cements. Furthermore, the brushite crystal lattice in cements that contained the ionic radiopacifiers was larger than in unmodified cements and in cements that contained SrF2 , indicating strontium substitution. Despite the fact that the strontium halides increased the solubility of the cements and affected their mechanical properties, calcium phosphate cements containing SrCl2 ·6H2 O, SrBr2 , and SrI2 showed no significant differences in Saos-2 cell viability and proliferation with respect to the control. Strontium halides: SrCl2 ·6H2 O, SrBr2 , and SrI2 may be potential candidates as radiopacifiers in resorbable biomaterials although their in vivo biocompatibility, when incorporated into injectable implants, is yet to be assessed. Copyright © 2013 Wiley Periodicals, Inc.

Hot working alkali halides for laser window applications

International Nuclear Information System (INIS)

Koepke, B.G.; Anderson, R.H.; Stokes, R.J.

1975-01-01

The techniques used to hot work alkali halide crystals into laser window blanks are reviewed. From the point of view of high power laser window applications one of the materials with a high figure of merit is KCl. Thus the materials examined are KCl and alloys of KCl-KBr containing 5 mole percent KBr. The fabrication techniques include conventional and constrained press forging, isostatic press forging and hot rolling. Optical properties are paramount to the ultimate usefulness of these materials. Results on the optical properties of the hot worked material are included together with mechanical properties and microstructural data

Crystal structure of bile salt hydrolase from Lactobacillus salivarius.

Science.gov (United States)

Xu, Fuzhou; Guo, Fangfang; Hu, Xiao Jian; Lin, Jun

2016-05-01

Bile salt hydrolase (BSH) is a gut-bacterial enzyme that negatively influences host fat digestion and energy harvesting. The BSH enzyme activity functions as a gateway reaction in the small intestine by the deconjugation of glycine-conjugated or taurine-conjugated bile acids. Extensive gut-microbiota studies have suggested that BSH is a key mechanistic microbiome target for the development of novel non-antibiotic food additives to improve animal feed production and for the design of new measures to control obesity in humans. However, research on BSH is still in its infancy, particularly in terms of the structural basis of BSH function, which has hampered the development of BSH-based strategies for improving human and animal health. As an initial step towards the structure-function analysis of BSH, C-terminally His-tagged BSH from Lactobacillus salivarius NRRL B-30514 was crystallized in this study. The 1.90 Å resolution crystal structure of L. salivarius BSH was determined by molecular replacement using the structure of Clostridium perfringens BSH as a starting model. It revealed this BSH to be a member of the N-terminal nucleophile hydrolase superfamily. Crystals of apo BSH belonged to space group P21212, with unit-cell parameters a = 90.79, b = 87.35, c = 86.76 Å (PDB entry 5hke). Two BSH molecules packed perfectly as a dimer in one asymmetric unit. Comparative structural analysis of L. salivarius BSH also identified potential residues that contribute to catalysis and substrate specificity.

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

Science.gov (United States)

Hudait, Arpa; Molinero, Valeria

2014-06-04

Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by

Crystal growth and scintillation properties of Lu substituted CeBr.sub.3./sub. single crystals

Czech Academy of Sciences Publication Activity Database

Ito, T.; Yokota, Y.; Kurosawa, S.; Král, Robert; Kamada, K.; Pejchal, Jan; Ohashi, Y.; Yoshikawa, A.

2016-01-01

Roč. 452, Oct (2016), s. 65-68 ISSN 0022-0248. [American Conference on Crystal Growth and Epitaxy /20./ (ACCGE) / 17th Biennial Workshop on Organometallic Vapor Phase Epitaxy (OMVPE) / 2nd 2D Electronic Materials Symposium. Big Sky, MT, 02.08.2015-07.08.2015] Institutional support: RVO:68378271 Keywords : radiation * halides * scintillator materials * crystal growth Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.751, year: 2016

Photoinduced oxidation of sea salt halides by aromatic ketones: a source of halogenated radicals

Directory of Open Access Journals (Sweden)

A. Jammoul

2009-07-01

Full Text Available The interactions between triplet state benzophenone and halide anion species (Cl, Br and I have been studied by laser flash photolysis (at 355 nm in aqueous solutions at room temperature. The decay of the triplet state of benzophenone was followed at 525 nm. Triplet lifetime measurements gave rate constants, k_q (M⁻¹ s, close to diffusion controlled limit for iodide (~8×10⁹ M⁻¹ s, somewhat less for bromide (~3×10⁸ M⁻¹ s and much lower for chloride (<10⁶ M⁻¹ s. The halide (X⁻ quenches the triplet state; the resulting product has a transient absorption at 355 nm and a lifetime much longer than that of the benzophenone triplet state, is formed. This transient absorption feature matches those of the corresponding radical anion (X₂. We therefore suggest that such reactive quenching is a photosensitized source of halogen in the atmosphere or the driving force for the chemical oxidation of the oceanic surface micro layer.

Relation between the electroforming voltage in alkali halide-polymer diodes and the bandgap of the alkali halide

International Nuclear Information System (INIS)

Bory, Benjamin F.; Wang, Jingxin; Janssen, René A. J.; Meskers, Stefan C. J.; Gomes, Henrique L.; De Leeuw, Dago M.

2014-01-01

Electroforming of indium-tin-oxide/alkali halide/poly(spirofluorene)/Ba/Al diodes has been investigated by bias dependent reflectivity measurements. The threshold voltages for electrocoloration and electroforming are independent of layer thickness and correlate with the bandgap of the alkali halide. We argue that the origin is voltage induced defect formation. Frenkel defect pairs are formed by electron–hole recombination in the alkali halide. This self-accelerating process mitigates injection barriers. The dynamic junction formation is compared to that of a light emitting electrochemical cell. A critical defect density for electroforming is 10 25 /m 3 . The electroformed alkali halide layer can be considered as a highly doped semiconductor with metallic transport characteristics

Cs7Sm11[TeO3]12Cl16 and Rb7Nd11[TeO3]12Br16, the new tellurite halides of the tetragonal Rb6LiNd11[SeO3]12Cl16 structure type

Science.gov (United States)

Charkin, Dmitri O.; Black, Cameron; Downie, Lewis J.; Sklovsky, Dmitry E.; Berdonosov, Peter S.; Olenev, Andrei V.; Zhou, Wuzong; Lightfoot, Philip; Dolgikh, Valery A.

2015-12-01

Two new rare-earth - alkali - tellurium oxide halides were synthesized by a salt flux technique and characterized by single-crystal X-ray diffraction. The structures of the new compounds Cs7Sm11[TeO3]12Cl16 (I) and Rb7Nd11[TeO3]12Br16 (II) (both tetragonal, space group I4/mcm) correspond to the sequence of [MLn11(TeO3)12] and [M6X16] layers and bear very strong similarities to those of known selenite analogs. We discuss the trends in similarities and differences in compositions and structural details between the Se and Te compounds; more members of the family are predicted.

In situ Spectroscopy of Solid-State Chemical Reaction in PbBr2-Deposited CsBr Crystals

Science.gov (United States)

Kondo, Shin-ichi; Matsunaga, Toshihiro; Saito, Tadaaki; Asada, Hiroshi

2003-09-01

It is possible to measure the fundamental optical absorption spectra of CsPbBr3 and Cs4PbBr6, whose stability is predicted by the study of phase diagram in the binary system CsBr-PbBr2, by means of in situ optical absorption and reflection spectroscopy of thermally induced solid-state chemical reaction in PbBr2-deposited CsBr crystals. On heavy annealing of the crystals, the Pb2+ ions are uniformly dispersed in the crystal matrix. The present experiment provides a novel method for measuring intrinsic optical absorption of ternary metal halides and also for in situ monitoring of doping metal halide crystal with impurities (metal ions or halogen ions).

Enthalpic pairwise self-association of L-carnitine in aqueous solutions of some alkali halides at T = 298.15 K

International Nuclear Information System (INIS)

Wang, Hua-Qin; Cheng, Wei-Na; Zhu, Li-Yuan; Hu, Xin-Gen

2016-01-01

Highlights: • Dilution enthalpies of L-carnitine in aqueous alkali halide solutions by ITC. • The second virial coefficients of enthalpy (h_2) have been calculated. • The values of h_2 increase with increasing molalities of aqueous salt solutions. • The signs of h_2 turn from negative in pure water to positive in salt solutions. • The trends is ascribed to the salt effects on pairwise self-associations. - Abstract: Knowledge of the influence of ions of various nature on intermolecular hydrophilic and hydrophobic interactions in solutions is required in many research fields. In this paper, dilution enthalpies of zwitterion L-carnitine in aqueous NaCl, KCl and NaBr solutions of various molalities (b = 0 to 3.0 mol · kg"−"1) have been determined respectively at T = (298.15 ± 0.01) K and p = (0.100 ± 0.005) MPa by isothermal titration calorimetry (ITC). In light of the MacMillan–Mayer theory, the 2nd virial enthalpic coefficients (h_2) have been calculated. The h_2 coefficients increase gradually with increasing molality (b) of the three aqueous alkali halides solutions, from small negative values in pure water to relatively larger positive values in solution. The trends of h_2 coefficients are ascribed to the salt effects on the balance between hydrophilic and hydrophobic interactions in pairwise self-associations. It is considered that the size of cations and anions exert influences on h_2 coefficients through their surface charge densities and hydration (or dehydration) abilities.

[Sources of error in the European Pharmacopoeia assay of halide salts of organic bases by titration with alkali].

Science.gov (United States)

Kószeginé, S H; Ráfliné, R Z; Paál, T; Török, I

2000-01-01

A short overview has been given by the authors on the titrimetric assay methods of halide salts of organic bases in the pharmacopoeias of greatest importance. The alternative procedures introduced by the European Pharmacopoeia Commission some years ago to replace the non-aqueous titration with perchloric acid in the presence of mercuric acetate have also been presented and evaluated. The authors investigated the limits of applicability and the sources of systematic errors (bias) of the strongly preferred titration with sodium hydroxide in an alcoholic medium. To assess the bias due to the differences between the results calculated from the two inflexion points of the titration curves and the two real endpoints corresponding to the strong and weak acids, respectively, the mathematical analysis of the titration curve function was carried out. This bias, generally negligible when the pH change near the endpoint of the titration is more than 1 unit, is the function of the concentration, the apparent pK of the analyte and the ionic product of water (ethanol) in the alcohol-water mixtures. Using the validation data gained for the method with the titration of ephedrine hydrochloride the authors analysed the impact of carbon dioxide in the titration medium on the additive and proportional systematic errors of the method. The newly introduced standardisation procedure of the European Pharmacopoeia for the sodium hydroxide titrant to decrease the systematic errors caused by carbon dioxide has also been evaluated.

Selective solid-liquid extraction of lithium halide salts using a ditopic macrobicyclic receptor.

Science.gov (United States)

Mahoney, Joseph M; Beatty, Alicia M; Smith, Bradley D

2004-11-29

A ditopic salt receptor that is known to bind and extract solid NaCl, KCl, NaBr, and KBr into organic solution as their contact ion pairs is now shown by NMR and X-ray crystallography to bind and extract solid LiCl and LiBr as water-separated ion pairs. The receptor can transport these salts from an aqueous phase through a liquid organic membrane with a cation selectivity of K+ > Na+ > Li+. However, the selectivity order is strongly reversed when the receptor extracts solid alkali metal chlorides and bromides into organic solution. For a three-component mixture of solid LiCl, NaCl, and KCl, the ratio of salts extracted and complexed to the receptor in CDCl3 was 94:4:2, respectively. The same strong lithium selectivity was also observed in the case of a three-component mixture of solid LiBr, NaBr, and KBr where the ratio of extracted salts was 92:5:3. This observation is attributed to the unusually high solubility of lithium salts in organic solvents. The study suggests that ditopic receptors with an ability to extract solid salts as associated ion pairs may have application in separation processes.

Alternative Electrochemical Salt Waste Forms, Summary of FY/CY2011 Results

International Nuclear Information System (INIS)

Riley, Brian J.; McCloy, John S.; Crum, Jarrod V.; Rodriguez, Carmen P.; Windisch, Charles F.; Lepry, William C.; Matyas, Josef; Westman, Matthew P.; Rieck, Bennett T.; Lang, Jesse B.; Pierce, David A.

2011-01-01

This report summarizes the 2011 fiscal+calendar year efforts for developing waste forms for a spent salt generated in reprocessing nuclear fuel with an electrochemical separations process. The two waste forms are tellurite (TeO2-based) glasses and sol-gel-derived high-halide mineral analogs to stable minerals found in nature.

Alternative Electrochemical Salt Waste Forms, Summary of FY/CY2011 Results

Energy Technology Data Exchange (ETDEWEB)

Riley, Brian J.; McCloy, John S.; Crum, Jarrod V.; Rodriguez, Carmen P.; Windisch, Charles F.; Lepry, William C.; Matyas, Josef; Westman, Matthew P.; Rieck, Bennett T.; Lang, Jesse B.; Pierce, David A.

2011-12-01

This report summarizes the 2011 fiscal+calendar year efforts for developing waste forms for a spent salt generated in reprocessing nuclear fuel with an electrochemical separations process. The two waste forms are tellurite (TeO2-based) glasses and sol-gel-derived high-halide mineral analogs to stable minerals found in nature.

Halide-Dependent Electronic Structure of Organolead Perovskite Materials

KAUST Repository

Buin, Andrei; Comin, Riccardo; Xu, Jixian; Ip, Alexander H.; Sargent, Edward H.

2015-01-01

-based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability

Abiotic Formation of Methyl Halides in the Terrestrial Environment

Science.gov (United States)

Keppler, F.

2011-12-01

Methyl chloride and methyl bromide are the most abundant chlorine and bromine containing organic compounds in the atmosphere. Since both compounds have relatively long tropospheric lifetimes they can effectively transport halogen atoms from the Earth's surface, where they are released, to the stratosphere and following photolytic oxidation form reactive halogen gases that lead to the chemical destruction of ozone. Methyl chloride and methyl bromide account for more than 20% of the ozone-depleting halogens delivered to the stratosphere and are predicted to grow in importance as the chlorine contribution to the stratosphere from anthropogenic CFCs decline. Today methyl chloride and methyl bromide originate mainly from natural sources with only a minor fraction considered to be of anthropogenic origin. However, until as recently as 2000 most of the methyl chloride and methyl bromide input to the atmosphere was considered to originate from the oceans, but investigations in recent years have clearly demonstrated that terrestrial sources such as biomass burning, wood-rotting fungi, coastal salt marshes, tropical vegetation and organic matter degradation must dominate the atmospheric budgets of these trace gases. However, many uncertainties still exist regarding strengths of both sources and sinks, as well as the mechanisms of formation of these naturally occurring halogenated gases. A better understanding of the atmospheric budget of both methyl chloride and methyl bromide is therefore required for reliable prediction of future ozone depletion. Biotic and abiotic methylation processes of chloride and bromide ion are considered to be the dominant pathways of formation of these methyl halides in nature. In this presentation I will focus on abiotic formation processes in the terrestrial environment and the potential parameters that control their emissions. Recent advances in our understanding of the abiotic formation pathway of methyl halides will be discussed. This will

Development of Halide and Oxy-Halides for Isotopic Separations

Energy Technology Data Exchange (ETDEWEB)

Martin, Leigh R. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Johnson, Aaron T. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Pfeiffer, Jana [Idaho National Lab. (INL), Idaho Falls, ID (United States); Finck, Martha R. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2014-10-01

The goal of this project was to synthesize a volatile form of Np for introduction into mass spectrometers at INL. Volatile solids of the 5f elements are typically those of the halides (e.g. UF6), however fluorine is highly corrosive to the sensitive internal components of the mass separator, and the other volatile halides exist as several different stable isotopes in nature. However, iodide is both mono-isotopic and volatile, and as such presents an avenue for creation of a form of Np suitable for introduction into the mass separator. To accomplish this goal, the technical work in the project sought to establish a novel synthetic route for the conversion NpO2+ (dissolved in nitric acid) to NpI3 and NpI4.

3D dysprosium density in the metal-halide lamp measured by emission and laser absorption spectroscopy in a centrifuge at 1-10g

NARCIS (Netherlands)

Flikweert, A.J.; Nimalasuriya, T.; Thubé, G.M.; Kroesen, G.M.W.; Stoffels, W.W.

2007-01-01

The metal-halide lamp is a High Intensity Discharge (HID) lamp with a high efficiency. The salt additive (DyI3) acts as prime radiator. The present lamp suffers from non-uniform light output, caused by diffusion and convection processes. To gain a better understanding of the lamp, the convection is

NMRON on a mixed halide antiferromagnet, (54Mn)Mn(Cl0.6Br0.4)2.4H2O

International Nuclear Information System (INIS)

Chaplin, D.H.; Harker, S.J.; Hutchison, W.D.; Bowden, G.J.

2000-01-01

Full text: Recently we reported on the significant gains that can be made in Low Temperature Nuclear Orientation (LTNO) of the magnetically dominant species in an antiferromagnetic single crystal by heterogeneous mixing of the halide ligands. This new approach relies on enhanced nuclear spin lattice relaxation (NSLR) at the magnetic ion, in this case Mn, through broadbanded electronic magnons, in the cooled, single crystal host. Whereas the isomorphous terminal compounds ( 54 Mn)MnCI 2 .4H 2 O and ( 54 Mn)MnBr 2 .4H 2 O, have yielded zero field directional anisotropies of only 5% and 14%, respectively, from the daughter gamma from the long-lived parent 54 Mn, the mixed halides have yielded up to 40% zero field gamma anisotropy at the same base temperature of about 7-8 millikelvin. This improved zero field LTNO provides sufficient sensitivity to enable meaningful NMRON studies of the details of the hyperfine parameters at the Mn site in these mixed halide systems. In this paper we provide the NMRON results for single crystal ( 54 Mn)Mn(CI 0.6 Br 0.4 ) 2 .4H 2 O and compare them with the two terminal compounds which possess surprisingly different NMR responses due to different ratios of magnetic exchange to magnetic anisotropy fields. It is shown that whereas the static magnetic hyperfine field at the Mn nucleus is largely unchanged, and the spin flop field nicely interpolates when compared with the terminal compounds, there are significant differences in the pseudoquadrupolar splittings and sub-resonance linewidths

Effect of state of tetraoctylammonium and trioctylpropylammonium salts in extracts on coextraction of micro- and macroelements

International Nuclear Information System (INIS)

Bagreev, V.V.; Kardivarenko, L.M.; Zolotov, Yu.A.

1988-01-01

State effect of halide simple and metal-bearing tetraoctyl- and trioctylpropylammonium salts in benzene and nitrobenzene on inhibition of indium and cobalt trace amounts extraction from HCl solutions by the extractable macrocomponents-gallium and zinc, respectively, is investigated. Dissociation constants (K dis ) for metal-bearing salts and tetraoctylammonium and trioctylpropylammonium bromides in nitrobenzene as well are calculated. It is shown, that inhibition of trace elements extraction is the more higher, the more is the difference between K dis for alkylammonium metal-bearing and simple salts

Assessment of lead tellurite glass for immobilizing electrochemical salt wastes from used nuclear fuel reprocessing

Energy Technology Data Exchange (ETDEWEB)

Riley, Brian J.; Kroll, Jared O.; Peterson, Jacob A.; Pierce, David A.; Ebert, William L.; Williams, Benjamin D.; Snyder, Michelle M. V.; Frank, Steven M.; George, Jaime L.; Kruska, Karen

2017-11-01

This paper provides an overview of research evaluating the use of tellurite glass as a waste form for salt wastes from electrochemical processing. The capacities to immobilize different salts were evaluated including: a LiCl-Li2O oxide reduction salt (for oxide fuel) containing fission products, a LiCl-KCl eutectic salt (for metallic fuel) containing fission products, and SrCl2. Physical and chemical properties of the glasses were characterized by using X-ray diffraction, bulk density measurements, chemical durability tests, scanning electron microscopy, and energy dispersive X-ray emission spectroscopy. These glasses were found to accommodate high concentrations of halide salts and have high densities. However, improvements are needed to meet chemical durability requirements.

Radiation Damage in Scintillating Crystals

CERN Document Server

Zhu Ren Yuan

1998-01-01

Crystal Calorimetry in future high energy physics experiments faces a new challenge to maintain its precision in a hostile radiation environment. This paper discusses the effects of radiation damage in scintillating crystals, and concludes that the predominant radiation damage effect in crystal scintillators is the radiation induced absorption, or color center formation, not the loss of the scintillation light yield. The importance of maintaining crystal's light response uniformity and the feasibility to build a precision crystal calorimeter under radiation are elaborated. The mechanism of the radiation damage in scintillating crystals is also discussed. While the damage in alkali halides is found to be caused by the oxygen or hydroxyl contamination, it is the structure defects, such as oxygen vacancies, cause damage in oxides. Material analysis methods used to reach these conclusions are presented in details.

Light scattering in additively colored alkali-halide crystals

International Nuclear Information System (INIS)

Trakhbrot, B.M.

1979-01-01

Studied is extinction in ultra-violet, visible and infrared spectrum ranges, caused by light scattering in additively colored KCl and KBr crystals. The crystals were prepared of the powder. The specimens were annealed in saturated potassium vapours: KBr - at 600-630 deg C, KCl - at 700 deg C. While investigating the spectra it is observed that the optical density of the specimens processed in such a regime is more than 2 in the ultraviolet and visible spectrum ranges at the 0.1-0.05 cm thickness of the specimens. In the infrared spectra the growth of the extinction coefficient with the wave length decrease is observed. The spectrum character shows IR radiation scattering by the defects in the crystal lattice. The attempt of determination of the scattering centres nature is taken. It is shown that the possible centres causing the light scattering observed can be colloid and quasicolloid centres in the additively colored materials

Salt-Induced Physical Weathering of Stone

Science.gov (United States)

Schiro, M.; Ruiz-Agudo, E.; Rodriguez-Navarro, C.

2010-12-01

Salt weathering is recognized as an important mechanism that contributes to the modeling and shaping of the earth’s surface, in a range of environments spanning from the Sahara desert to Antarctica. It also contributes to the degradation and loss of cultural heritage, particularly carved stone and historic buildings. Soluble salts have recently been suggested to contribute to the shaping of rock outcrops on Mars and are being identified in other planetary bodies such as the moons of Jupiter (Europa and IO)1. Soluble salts such as sulfates, nitrates, chlorides and carbonates of alkali and alkali earth metals can crystallize within the porous system of rocks and building stones, exerting sufficient pressure against the pore walls to fracture the substrate. This physical damage results in increased porosity, thus providing a higher surface area for salt-enhanced chemical weathering. To better understand how salt-induced physical weathering occurs, we have studied the crystallization of the particularly damaging salt, sodium sulfate2, in a model system (a sintered porous glass of controlled porosity and pore size). For this elusive task of studying sub-surface crystallization in pores, we combined a variety of instruments to identify which phases crystallized during evaporation and calculated the supersaturation and associated crystallization pressure that caused damage. The heat of crystallization was measured using differential scanning calorimetry (DSC), providing the timing of crystallization events and phase transitions3, while the evaporation rate was recorded using thermal gravimetry (TG). These methods enabled calculation of the sodium sulfate concentration in solution at every point during evaporation. Two-dimensional X-ray diffraction (2D-XRD) performs synchrotron-like experiments in a normal lab by using a Molybdenum X-ray source (more than 5 times more penetrative than conventional Copper source). Using this method, we determined that the first phase to

ADR salt pill design and crystal growth process for hydrated magnetic salts

Science.gov (United States)

Shirron, Peter J. (Inventor); DiPirro, Michael J. (Inventor); Canavan, Edgar R. (Inventor)

2013-01-01

A process is provided for producing a salt pill for use in very low temperature adiabatic demagnetization refrigerators (ADRs). The method can include providing a thermal bus in a housing. The thermal bus can include an array of thermally conductive metal conductors. A hydrated salt can be grown on the array of thermally conductive metal conductors. Thermal conductance can be provided to the hydrated salt.

Genesis, challenges and opportunities for colloidal lead halide perovskite nanocrystals

Science.gov (United States)

Akkerman, Quinten A.; Rainò, Gabriele; Kovalenko, Maksym V.; Manna, Liberato

2018-05-01

Lead halide perovskites (LHPs) in the form of nanometre-sized colloidal crystals, or nanocrystals (NCs), have attracted the attention of diverse materials scientists due to their unique optical versatility, high photoluminescence quantum yields and facile synthesis. LHP NCs have a `soft' and predominantly ionic lattice, and their optical and electronic properties are highly tolerant to structural defects and surface states. Therefore, they cannot be approached with the same experimental mindset and theoretical framework as conventional semiconductor NCs. In this Review, we discuss LHP NCs historical and current research pursuits, challenges in applications, and the related present and future mitigation strategies explored.

Two-Dimensional Lead(II) Halide-Based Hybrid Perovskites Templated by Acene Alkylamines: Crystal Structures, Optical Properties, and Piezoelectricity.

Science.gov (United States)

Du, Ke-Zhao; Tu, Qing; Zhang, Xu; Han, Qiwei; Liu, Jie; Zauscher, Stefan; Mitzi, David B

2017-08-07

A series of two-dimensional (2D) hybrid organic-inorganic perovskite (HOIP) crystals, based on acene alkylamine cations (i.e., phenylmethylammonium (PMA), 2-phenylethylammonium (PEA), 1-(2-naphthyl)methanammonium (NMA), and 2-(2-naphthyl)ethanammonium (NEA)) and lead(II) halide (i.e., PbX 4 2- , X = Cl, Br, and I) frameworks, and their corresponding thin films were fabricated and examined for structure-property relationship. Several new or redetermined crystal structures are reported, including those for (NEA) 2 PbI 4 , (NEA) 2 PbBr 4 , (NMA) 2 PbBr 4 , (PMA) 2 PbBr 4 , and (PEA) 2 PbI 4 . Non-centrosymmetric structures from among these 2D HOIPs were confirmed by piezoresponse force microscopy-especially noteworthy is the structure of (PMA) 2 PbBr 4 , which was previously reported as centrosymmetric. Examination of the impact of organic cation and inorganic layer choice on the exciton absorption/emission properties, among the set of compounds considered, reveals that perovskite layer distortion (i.e., Pb-I-Pb bond angle between adjacent PbI 6 octahedra) has a more global effect on the exciton properties than octahedral distortion (i.e., variation of I-Pb-I bond angles and discrepancy among Pb-I bond lengths within each PbI 6 octahedron). In addition to the characteristic sharp exciton emission for each perovskite, (PMA) 2 PbCl 4 , (PEA) 2 PbCl 4 , (NMA) 2 PbCl 4 , and (PMA) 2 PbBr 4 exhibit separate, broad "white" emission in the long wavelength range. Piezoelectric compounds identified from these 2D HOIPs may be considered for future piezoresponse-type energy or electronic applications.

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.

Science.gov (United States)

Jaffe, Adam; Lin, Yu; Beavers, Christine M; Voss, Johannes; Mao, Wendy L; Karunadasa, Hemamala I

2016-04-27

We report the first high-pressure single-crystal structures of hybrid perovskites. The crystalline semiconductors (MA)PbX3 (MA = CH3NH3 (+), X = Br(-) or I(-)) afford us the rare opportunity of understanding how compression modulates their structures and thereby their optoelectronic properties. Using atomic coordinates obtained from high-pressure single-crystal X-ray diffraction we track the perovskites' precise structural evolution upon compression. These structural changes correlate well with pressure-dependent single-crystal photoluminescence (PL) spectra and high-pressure bandgaps derived from density functional theory. We further observe dramatic piezochromism where the solids become lighter in color and then transition to opaque black with compression. Indeed, electronic conductivity measurements of (MA)PbI3 obtained within a diamond-anvil cell show that the material's resistivity decreases by 3 orders of magnitude between 0 and 51 GPa. The activation energy for conduction at 51 GPa is only 13.2(3) meV, suggesting that the perovskite is approaching a metallic state. Furthermore, the pressure response of mixed-halide perovskites shows new luminescent states that emerge at elevated pressures. We recently reported that the perovskites (MA)Pb(Br x I1-x )3 (0.2 < x < 1) reversibly form light-induced trap states, which pin their PL to a low energy. This may explain the low voltages obtained from solar cells employing these absorbers. Our high-pressure PL data indicate that compression can mitigate this PL redshift and may afford higher steady-state voltages from these absorbers. These studies show that pressure can significantly alter the transport and thermodynamic properties of these technologically important semiconductors.

Controlled Crystal Grain Growth in Mixed Cation-Halide Perovskite by Evaporated Solvent Vapor Recycling Method for High Efficiency Solar Cells.

Science.gov (United States)

Numata, Youhei; Kogo, Atsushi; Udagawa, Yosuke; Kunugita, Hideyuki; Ema, Kazuhiro; Sanehira, Yoshitaka; Miyasaka, Tsutomu

2017-06-07

We developed a new and simple solvent vapor-assisted thermal annealing (VA) procedure which can reduce grain boundaries in a perovskite film for fabricating highly efficient perovskite solar cells (PSCs). By recycling of solvent molecules evaporated from an as-prepared perovskite film as a VA vapor source, named the pot-roast VA (PR-VA) method, finely controlled and reproducible device fabrication was achieved for formamidinium (FA) and methylammonium (MA) mixed cation-halide perovskite (FAPbI 3 ) 0.85 (MAPbBr 3 ) 0.15 . The mixed perovskite was crystallized on a low-temperature prepared brookite TiO 2 mesoporous scaffold. When exposed to very dilute solvent vapor, small grains in the perovskite film gradually unified into large grains, resulting in grain boundaries which were highly reduced and improvement of photovoltaic performance in PSC. PR-VA-treated large grain perovskite absorbers exhibited stable photocurrent-voltage performance with high fill factor and suppressed hysteresis, achieving the best conversion efficiency of 18.5% for a 5 × 5 mm 2 device and 15.2% for a 1.0 × 1.0 cm 2 device.

Special features of the formation of high-conductivity phases of halides of alkali metals at superhigh pressures

International Nuclear Information System (INIS)

Babushkin, A.N.; Babushkina, G.V.

1999-01-01

The halides of alkali metals are the simplest crystals with the ionic nature of chemical bonds and are used widely as modelling materials in high-pressure physics. As a result of previous theoretical and experimental (optical, structural, electro-physical and shock-waves) investigations it was shown that these materials may be characterised by the overlapping of the valency and conduction bands and by the formation of groups of free charge carriers at pressures of the megabaric level. However, the authors know of no data on the direct investigations of the electrophysical properties of the halides of alkali metals at such high static pressures. The end of this investigation was to examine the temperature dependences of the electrical conductivity and thermal EMF of halides of alkali metals AX (A = Na, K, Rb, Cs, X = Cl, Br, I) in a wide temperature range at pressures from 10 to 50 GPa in order to reveal the general leisure since governing the change of their electronic structures, in particular, the transition to the state with the activation-type or metallic conductivity

Morphology-Controlled Synthesis of Organometal Halide Perovskite Inverse Opals.

Science.gov (United States)

Chen, Kun; Tüysüz, Harun

2015-11-09

The booming development of organometal halide perovskites in recent years has prompted the exploration of morphology-control strategies to improve their performance in photovoltaic, photonic, and optoelectronic applications. However, the preparation of organometal halide perovskites with high hierarchical architecture is still highly challenging and a general morphology-control method for various organometal halide perovskites has not been achieved. A mild and scalable method to prepare organometal halide perovskites in inverse opal morphology is presented that uses a polystyrene-based artificial opal as hard template. Our method is flexible and compatible with different halides and organic ammonium compositions. Thus, the perovskite inverse opal maintains the advantage of straightforward structure and band gap engineering. Furthermore, optoelectronic investigations reveal that morphology exerted influence on the conducting nature of organometal halide perovskites. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of ultrasound-assisted crystallization in the diastereomeric salt resolution of tetramisole enantiomers in ternary system with O,O'-dibenzoyl-(2R,3R)-tartaric acid.

Science.gov (United States)

Szeleczky, Zsolt; Kis-Mihály, Erzsébet; Semsey, Sándor; Pataki, Hajnalka; Bagi, Péter; Pálovics, Emese; Marosi, György; Pokol, György; Fogassy, Elemér; Madarász, János

2016-09-01

The diastereomeric salt resolution of racemic tetramisole was studied using ultrasound irradiation. We examined the effect of power and duration of ultrasonic irradiation on the properties of the crystalline phase formed by ultrasound-assisted crystallization and the result of the whole optical resolution. The results were compared with reference experiment without using ultrasound. The US time (5-30min) caused higher enantiomeric excess. Although yield was lower continuously high resolving efficiency could have been reached through ultrasound. We had the best results with 4.3W ultrasound power when resolvability was even higher than the best of reference. Furthermore, we accomplished a deep and thorough examination of the salts that possibly could form in this resolution. One of the four diastereomeric salts, which have been identified by powder X-ray diffraction, FTIR-spectroscopy, and differential scanning calorimetry (DSC) in the ternary system of the two tetramisole enantiomers and the resolving agent, namely the bis[(S)-tetramisole]-dibenzoyl-(R,R)-tartrate salt have been proven the key compound in the resolution process, and presented the highest melting point of 166°C (dec.) among the four salts. The originally expected diastereomeric bitartrate salts with 1:1M base:acid ratio [(S)-tetramisole-dibenzoyl-(R,R)-hydrogen-tartrate salt and (R)-tetramisole-dibenzoyl-(R,R)-hydrogen-tartrate salt] and their 'racemic' co-crystal [(RS)-tetramisole-dibenzoyl-(R,R)-hydrogen-tartrate salt] showed somewhat lower melting points (152, 145, and 150°C, respectively) and their crystallization was also prevented by application of ultrasound. Based on the melting points and enthalpies of fusion measured by DSC, all the binary and ternary phase diagrams have been newly established and calculated in the system with help of classical modelling equations of liquidus curves. Copyright © 2016 Elsevier B.V. All rights reserved.

Integrated membrane distillation-crystallization: process design and cost estimations for seawater treatment and fluxes of single salt solutions

NARCIS (Netherlands)

Creusen, R.J.M.; Medevoort, J. van; Roelands, C.P.M.; Renesse van Duivenbode, J.A.D. van; Hanemaaijer, J.H.; Leerdam, R.C. van

2013-01-01

The goal of this research is to design an integrated membrane distillation-crystallization (MDC) process for desalination of seawater with pure water and dry salts as the only products. The process is based on a combination of membrane distillation (MD) and osmotic distillation (OD) steps with

Making and Breaking of Lead Halide Perovskites

KAUST Repository

Manser, Joseph S.; Saidaminov, Makhsud I.; Christians, Jeffrey A.; Bakr, Osman; Kamat, Prashant V.

2016-01-01

To date, improvements in perovskite solar cell efficiency have resulted primarily from better control over thin film morphology, manipulation of the stoichiometry and chemistry of lead halide and alkylammonium halide precursors, and the choice

Quantification of Ionic Diffusion in Lead Halide Perovskite Single Crystals

KAUST Repository

Peng, Wei

2018-05-25

Lead halide perovskites are mixed electronic/ionic semiconductors that have recently revolutionized the photovoltaics field. The physical characterization of the ionic conductivity has been rather elusive due to the highly intermixing of ionic and electronic current. In this work the synthesis of low defect density monocrystalline MAPbBr3 (MA=Methyl ammonium) solar cells free of hole transport layer (HTL) suppresses the effect of electronic current. Impedance spectroscopy reveals the characteristic signature of ionic diffusion (the Warburg element and transmission line equivalent circuit) and ion accumulation at the MAPbBr3/Au interface. Diffusion coefficients are calculated based on a good correlation between thickness of MAPbBr3 and characteristic diffusion transition frequency. In addition, reactive external interfaces are studied by comparison of polycrystalline MAPbBr3 devices prepared either with or without a HTL. The low frequency response in IS measurements is correlated with the chemical reactivity of moving ions with the external interfaces and diffusion into the HTL.

Ultraviolet optical absorption of alkali cyanides and alkali halide cyanides

International Nuclear Information System (INIS)

Souza Camargo Junior, S.A. de.

1982-09-01

The ultraviolet absorption spectra of alkali cyanide and mixed alkali halide cyanide crystals were measured at temperatures ranging from 300K down to 4.2K. A set of small absorption peaks was observed at energies near 6 eV and assigned to parity forbidden X 1 Σ + →a' 3 Σ + transitions of the CN - molecular ions. It was observed that the peak position depends on the alkali atom while the absorption cross section strongly depends on the halogen and on the CN - concentration of the mixed crystals. These effects are explained in terms of an interaction between the triplet molecular excitons and charge transfer excitons. The experimental data were fit with a coupling energy of a few meV. The coupling mechanism is discussed and it is found to be due to the overlap between the wave functions of the two excitations. (Author) [pt

New Pyrazolium Salts as a Support for Ionic Liquid Crystals and Ionic Conductors.

Science.gov (United States)

Pastor, María Jesús; Sánchez, Ignacio; Campo, José A; Schmidt, Rainer; Cano, Mercedes

2018-04-03

Ionic liquid crystals (ILCs) are a class of materials that combine the properties of liquid crystals (LCs) and ionic liquids (ILs). This type of materials is directed towards properties such as conductivity in ordered systems at different temperatures. In this work, we synthesize five new families of ILCs containing symmetrical and unsymmetrical substituted pyrazolium cations, with different alkyl long-chains, and anions such as Cl - , BF₄ - , ReO₄ - , p -CH₃-₆H₄SO₃ - (PTS) and CF₃SO₃ - (OTf). We study their thermal behavior by polarized light optical microscopy (POM) and differential scanning calorimetry (DSC). All of them, except those with OTf as counteranion, show thermotropic mesomorphism. The observations by POM reveal textures of lamellar mesophases. Those agree with the arrangement observed in the X-ray crystal structure of [H₂pz R(4),R(4) ][ReO₄]. The nature of the mesophases is also confirmed by variable temperature powder X-ray diffraction. On the other hand, the study of the dielectric properties at variable temperature in mesomorphic (Cl - and BF₄ - ) and non-mesomorphic (OTf) salts indicates that the supramolecular arrangement of the mesophase favors a greater ionic mobility and therefore ionic conductivity.

Chemical vapor deposition growth of single-crystalline cesium lead halide microplatelets and heterostructures for optoelectronic applications

Institute of Scientific and Technical Information of China (English)

Yiliu Wang; Xun Guan; Dehui Li; Hung-Chieh Cheng; Xidong Duan; Zhaoyang Lin; Xiangfeng Duan

2017-01-01

Orgaruc-inorganic hybrid halide perovskites,such as CH3NH3PbI3,have emerged as an exciting class of materials for solar photovoltaic applications;however,they are currently plagued by insufficient environmental stability.To solve this issue,all-inorganic halide perovskites have been developed and shown to exhibit significantly improved stability.Here,we report a single-step chemical vapor deposition growth of cesium lead halide (CsPbX3) microcrystals.Optical microscopy studies show that the resulting perovskite crystals predominantly adopt a square-platelet morphology.Powder X-ray diffraction (PXRD) studies of the resulting crystals demonstrate a highly crystalline nature,with CsPbC13,CsPbBr3,and CsPbI3 showing tetragonal,monoclinic,and orthorhombic phases,respectively.Scanning electron microscopy (SEM) and atomic force microscopy (AFM) studies show that the resulting platelets exhibit well-faceted structures with lateral dimensions of the order of 10-50 μm,thickness around 1 μm,and ultra-smooth surface,suggesting the absence of obvious grain boundaries and the single-crystalline nature of the individual microplatelets.Photoluminescence (PL) images and spectroscopic studies show a uniform and intense emission consistent with the expected band edge transition.Additionally,PL images show brighter emission around the edge of the platelets,demonstrating a wave-guiding effect in high-quality crystals.With a well-defined geometry and ultra-smooth surface,the square platelet structure can function as a whispering gallery mode cavity with a quality factor up to 2,863 to support laser emission at room temperature.Finally,we demonstrate that such microplatelets can be readily grown on a variety of substrates,including silicon,graphene,and other two-dimensional materials such as molybdenum disulfide,which can readily allow the construction of heterostructure optoelectronic devices,including a graphene/perovskite/ graphene vertically-stacked photodetector with

One-dimensional organic lead halide perovskites with efficient bluish white-light emission

Science.gov (United States)

Yuan, Zhao; Zhou, Chenkun; Tian, Yu; Shu, Yu; Messier, Joshua; Wang, Jamie C.; van de Burgt, Lambertus J.; Kountouriotis, Konstantinos; Xin, Yan; Holt, Ethan; Schanze, Kirk; Clark, Ronald; Siegrist, Theo; Ma, Biwu

2017-01-01

Organic-inorganic hybrid metal halide perovskites, an emerging class of solution processable photoactive materials, welcome a new member with a one-dimensional structure. Herein we report the synthesis, crystal structure and photophysical properties of one-dimensional organic lead bromide perovskites, C4N2H14PbBr4, in which the edge sharing octahedral lead bromide chains [PbBr4 2-]∞ are surrounded by the organic cations C4N2H14 2+ to form the bulk assembly of core-shell quantum wires. This unique one-dimensional structure enables strong quantum confinement with the formation of self-trapped excited states that give efficient bluish white-light emissions with photoluminescence quantum efficiencies of approximately 20% for the bulk single crystals and 12% for the microscale crystals. This work verifies once again that one-dimensional systems are favourable for exciton self-trapping to produce highly efficient below-gap broadband luminescence, and opens up a new route towards superior light emitters based on bulk quantum materials.

Hanford Supplemental Treatment: Literature and Modeling Review of SRS HLW Salt Dissolution and Fractional Crystallization

Energy Technology Data Exchange (ETDEWEB)

Choi, A. S.; Flach, G. P.; Martino, C. J.; Zamecnik, J. R.; Harris, M. K.; Wilmarth, W. R.; Calloway, T. B.

2005-03-23

In order to accelerate waste treatment and disposal of Hanford tank waste by 2028, the Department of Energy (DOE) and CH2M Hill Hanford Group (CHG), Inc. are evaluating alternative technologies which will be used in conjunction with the Waste Treatment Plant (WTP) to safely pretreat and immobilize the tank waste. Several technologies (Bulk Vitrification and Steam Reforming) are currently being evaluated for immobilizing the pretreated waste. Since the WTP does not have sufficient capacity to pretreat all the waste going to supplemental treatment by the 2028 milestone, two technologies (Selective Dissolution and Fractional Crystallization) are being considered for pretreatment of salt waste. The scope of this task was to: (1) evaluate the recent Savannah River Site (SRS) Tank 41 dissolution campaign and other literature to provide a more complete understanding of selective dissolution, (2) provide an update on the progress of salt dissolution and modeling activities at SRS, (3) investigate SRS experience and outside literature sources on industrial equipment and experimental results of previous fractional crystallization processes, and (4) evaluate recent Hanford AP104 boildown experiments and modeling results and recommend enhancements to the Environmental Simulation Program (ESP) to improve its predictive capabilities. This report provides a summary of this work and suggested recommendations.

UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

Energy Technology Data Exchange (ETDEWEB)

Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

2015-07-01

The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

TRANSURANIC METAL HALIDES AND A PROCESS FOR THE PRODUCTION THEREOF

Science.gov (United States)

Fried, S.

1951-03-20

Halides of transuranic elements are prepared by contacting with aluminum and a halogen, or with an aluminum halide, a transuranic metal oxide, oxyhalide, halide, or mixture thereof at an elevated temperature.

Thermodynamics of Crystals

Science.gov (United States)

Navrotsky, Alexandra

Thermodynamics of Crystals is a gold mine of a references bargain with more derivations of useful equations per dollar, or per page, than almost any other book I know. Useful to whom? To the solid state physicist, the solid state chemist working the geophysicist, the rock mechanic, the mineral physicist. Useful for what? For lattice dynamics, crystal potentials, band structure. For elegant, rigorous, and concise derivations of fundamental equations. For comparison of levels of approximation. For some data and physical insights, especially for metals and simple halides. This book is a reissue, with some changes and additions, of a 1970 treatise. It ages well, since the fundamentals do not change.

Shape-controlled synthesis of organolead halide perovskite nanocrystals and their tunable optical absorption

International Nuclear Information System (INIS)

Chen, Zhenhua; Tang, Yongbing; Huang, Xing; Lee, Chun-Sing; Li, Hui; Ho, Derek

2014-01-01

Hybrid organolead halide perovskites (CH 3 NH 3 PbI 3 ) with polymorphic structures have been successfully synthesized by controlling their solubility in solvents with different polarities. Crystal formation stages of the perovskites have been demonstrated for the first time. Shape changes of such perovskites are accompanied by transition in their crystal structures and variation of optical properties. Herein, a new trigonal phase for CH 3 NH 3 PbI 3 has been observed with a rod-like morphology. Photoemission study indicates a significant red shift in the perovskite nanoparticles, compared to that of the rod-like nanocrystals. This solvent-controlled formation of polymorphic phases provide an additional approach for controlling the optical properties of CH 3 NH 3 PbI 3 for various optoelectronic applications. (papers)

Repulsive energy and the Grueneisen parameter of alkali halides calculated on the basis of a quantum-statistical ab initio theory

International Nuclear Information System (INIS)

Kucharczyk, M.; Olszewski, S.

1982-01-01

The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)

Metal-halide lamp design: atomic and molecular data needed

International Nuclear Information System (INIS)

Lapatovich, Walter P

2009-01-01

Metal-halide lamps are a subset of high intensity discharge (HID) lamps so named because of their high radiance. These lamps are low temperature (∼0.5 eV), weakly ionized plasmas sustained in refractory but light transmissive envelopes by the passage of electric current through atomic and molecular vapors. For commercial applications, the conversion of electric power to light must occur with good efficiency and with sufficient spectral content throughout the visible (380-780 nm) to permit the light so generated to render colors comparable to natural sunlight. This is achieved by adding multiple metals to a basic mercury discharge. Because the vapor pressure of most metals is very much lower than mercury itself, metal-halide salts of the desired metals, having higher vapor pressures, are used to introduce the material into the basic discharge. The metal compounds are usually polyatomic iodides, which vaporize and subsequently dissociate as they diffuse into the bulk plasma. Metals with multiple visible transitions are necessary to achieve high photometric efficiency (efficacy) and good color. Compounds of Sc, Dy, Ho, Tm, Ce, Pr, Yb and Nd are commonly used. The electrons, atoms and radicals are in local thermodynamic equilibrium (LTE), but not with the radiation field. Strong thermal (10 6 K m -1 ) and density gradients are sustained in the discharge. Atomic radiation produced in the high-temperature core transits through colder gas regions where it interacts with cold atoms and un-dissociated molecules before exiting the lamp. Power balance and spectral output of the lamp are directly affected by the strength of atomic transitions. Attempts to simulate the radiative output of functional metal-halide lamps have been successful only in very simple cases. More data (e.g. the atomic transition probabilities of Ce i) are necessary to improve lamp performance, to select appropriate radiators and in scaling the lamp geometry to various wattages for specific applications.

On dewetting of thin films due to crystallization (crystallization dewetting).

Science.gov (United States)

Habibi, Mehran; Rahimzadeh, Amin; Eslamian, Morteza

2016-03-01

Drying and crystallization of a thin liquid film of an ionic or a similar solution can cause dewetting in the resulting thin solid film. This paper aims at investigating this type of dewetting, herein termed "crystallization dewetting", using PbI2 dissolved in organic solvents as the model solution. PbI2 solid films are usually used in X-ray detection and lead halide perovskite solar cells. In this work, PbI2 films are fabricated using spin coating and the effect of major parameters influencing the crystallization dewetting, including the type of the solvent, solution concentration, drying temperature, spin speed, as well as imposed vibration on the substrate are studied on dewetting, surface profile and coverage, using confocal scanning laser microscopy. Simplified hydrodynamic governing equations of crystallization in thin films are presented and using a mathematical representation of the process, it is phenomenologically demonstrated that crystallization dewetting occurs due to the absorption and consumption of the solution surrounding a growing crystal. Among the results, it is found that a low spin speed (high thickness), a high solution concentration and a low drying temperature promote crystal growth, and therefore crystallization dewetting. It is also shown that imposed vibration on the substrate can affect the crystal size and crystallization dewetting.

Organic-soluble lanthanide nuclear magnetic resonance shift reagents for sulfonium and isothiouronium salts

International Nuclear Information System (INIS)

Wenzel, T.J.; Zaia, J.

1987-01-01

Lanthanide complexes of the formula [Ln(fod) 4 ] - (FOD, 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione) are effective organic-soluble nuclear magnetic resonance shift reagents for sulfonium and isothiouronium salts. The shift reagent is formed in solution from Ln(fod) 3 and Ag(fod) or K(fod). The selection of Ag(fod) or K(fod) in forming the shift reagent is dependent on the anion of the organic salt. Ag(fod) is more effective with halide salts, whereas K(fod) is preferred with tetrafluoroborate salts. Resolution of diastereotopic hydrogen atoms was observed in the shifted spectra of certain substrates. Enantiomeric resolution was obtained in the spectrum of sec-butylisothiouronium chloride with a chiral shift reagent. The reagents can be employed in solvents such as chloroform and benzene

Ion Transport and Precipitation Kinetics as Key Aspects of Stress Generation on Pore Walls Induced by Salt Crystallization

Science.gov (United States)

Naillon, A.; Joseph, P.; Prat, M.

2018-01-01

The stress generation on pore walls due to the growth of a sodium chloride crystal in a confined aqueous solution is studied from evaporation experiments in microfluidic channels in conjunction with numerical computations of crystal growth. The study indicates that the stress buildup on the pore walls is a highly transient process taking place over a very short period of time (in less than 1 s in our experiments). The analysis makes clear that what matters for the stress generation is not the maximum supersaturation at the onset of the crystal growth but the supersaturation at the interface between the solution and the crystal when the latter is about to be confined between the pore walls. The stress generation is summarized in a simple stress diagram involving the pore aspect ratio and the Damkhöler number characterizing the competition between the precipitation reaction kinetics and the ion transport towards the growing crystal. This opens up the route for a better understanding of the damage of porous materials induced by salt crystallization, an important issue in Earth sciences, reservoir engineering, and civil engineering.

The dissolution phenomenon of lysozyme crystals

Energy Technology Data Exchange (ETDEWEB)

Mueller, C.; Ulrich, J. [Martin Luther University Halle-Wittenberg, Department of Thermal Separation Processes, Centre of Engineering Science, Halle/Saale (Germany)

2012-02-15

Dissolution studies on lysozyme crystals were carried out since the observed dissolution pattern look different from non-protein dissolved crystals. The Tetragonal, High Temperature and Low Temperature Orthorhombic morphologies, crystallized using sodium chloride, were chosen and the influence of different pH, salt and protein concentration on their dissolution was investigated. An increase in pH and/or salt concentration can modify the dissolution behaviour. The pattern of the crystals during the dissolution process will, therefore, develop differently. Frequently a skeleton like crystal pattern followed by a falling apart of the crystals is observed. The multi-component character of the lysozyme crystal (protein, water, buffer, salt) as well as ''solvatomorphism'' gives first insights in the phenomena happening in the dissolution process. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Investigation of surface halide modification of nitrile butadiene rubber

Science.gov (United States)

Sukhareva, K. V.; Mikhailov, I. A.; Andriasyan, Yu O.; Mastalygina, E. E.; Popov, A. A.

2017-12-01

The investigation is devoted to the novel technology of surface halide modification of rubber samples based on nitrile butadiene rubber (NBR). 1,1,2-trifluoro-1,2,2-trichlorethane was used as halide modifier. The developed technology is characterized by production stages reduction to one by means of treating the rubber compound with a halide modifier. The surface halide modification of compounds based on nitrile butadiene rubber (NBR) was determined to result in increase of resistance to thermal oxidation and aggressive media. The conducted research revealed the influence of modification time on chemical resistance and physical-mechanical properties of rubbers under investigation.

Mono-alkylation of cyanoimide at a molybdenum(IV) diphosphinic center by alkyl halides: synthesis, cathodically induced isomerization and theoretical studies

International Nuclear Information System (INIS)

Alegria, Elisabete C.B.A.; Guedes da Silva, M. Fátima C.; Kuznetsov, Maxim L.; Martins, Luísa M.D.R.S.; Pombeiro, Armando J.L.

2016-01-01

Treatment of trans-[Mo(NCN) 2 (dppe) 2 ] with alkyl halides (RX) affords the alkylated cyanoimido-complexes trans-[Mo(NCN)(NCNR)(dppe) 2 ]X [R = Me, X = I (1); R = Et, X = I (2); R = Pr, X = I (3); R = i Pr, X = I (4); R = CH 2 Ph, X = Br (5); R = CH 2 C 6 H 4 NO 2 -4, X = Br (6)], while its reaction with the trimethyloxonium salt [Me 3 O][BF 4 ] affords trans-[Mo(NCN)(NCNMe)(dppe) 2 ][BF 4 ] (7). The reactions are accelerated by microwave irradiation. Complexes 1-7 were fully characterized by elemental analyses, IR and NMR spectroscopies, FAB-MS spectrometry, cyclic voltammetry and controlled potential electrolysis. The electrophilic addition to the exo-N atom of one of the cyanoimide ligands was confirmed by single crystal X-ray crystal analysis of 1. In aprotic medium and at a Pt electrode, compounds 1-7 undergo, apart from two consecutive single-electron reversible oxidations, also two successive single-electron reductions at different potentials, involving a cathodically induced trans-to-cis isomerization, following a double square ECEC-type mechanism which was studied in detail by digital simulation of the cyclic voltammograms. Quantum-chemical calculations indicate that the oxidations and reductions are mainly metal centered (although the latter with some involvement of the cyanoimide moieties), and that the reduction leads to a decrease of the relative stability of the trans isomer vs. the cis one.

Seismic anisotropy in deforming salt bodies

Science.gov (United States)

Prasse, P.; Wookey, J. M.; Kendall, J. M.; Dutko, M.

2017-12-01

Salt is often involved in forming hydrocarbon traps. Studying salt dynamics and the deformation processes is important for the exploration industry. We have performed numerical texture simulations of single halite crystals deformed by simple shear and axial extension using the visco-plastic self consistent approach (VPSC). A methodology from subduction studies to estimate strain in a geodynamic simulation is applied to a complex high-resolution salt diapir model. The salt diapir deformation is modelled with the ELFEN software by our industrial partner Rockfield, which is based on a finite-element code. High strain areas at the bottom of the head-like strctures of the salt diapir show high amount of seismic anisotropy due to LPO development of halite crystals. The results demonstrate that a significant degree of seismic anisotropy can be generated, validating the view that this should be accounted for in the treatment of seismic data in, for example, salt diapir settings.

The alkali halide disk technique in infra-red spectrometry : Anomalous behaviour of some samples dispersed in alkali halide disks

NARCIS (Netherlands)

Tolk, A.

1961-01-01

Some difficulties encountered in the application of the alkali halide disk technique in infra-red spectrometry are discussed. Complications due to interaction of the sample with the alkali halide have been studied experimentally. It was found that the anomalous behaviour of benzoic acid, succinic

Crystallographic Investigations into Properties of Acentric Hybrid Perovskite Single Crystals NH(CH3)3SnX3(X = Cl, Br)

KAUST Repository

Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

2016-01-01

substitute for the lead in the halides perovskites and solving the ambiguous crystal structures and phase transition of NH(CH3)3SnX3 (X = Cl, Br). Here, we report the bulk crystal growths and different crystal morphologies of orthorhombic hybrid perovskites

Structural and physicochemical characterization of pyridine derivative salts of anti-inflammatory drugs

Science.gov (United States)

Nechipadappu, Sunil Kumar; Trivedi, Darshak R.

2017-08-01

Salts of common anti-inflammatory drugs mefenamic acid (MFA), tolfenamic acid (TFA) and naproxen (NPX) with various pyridine derivatives (4-amino pyridine (4AP), 4-dimethylaminopyridine (DMAP) and 2-amino pyridine (2AP)) were synthesized by crystal engineering approach based on the pKa values of API's and the salt former. All the salts were characterized systematically by various spectroscopic methods including FT-IR and 1H NMR and the crystal structure was determined by single-crystal X-ray diffraction techniques (SCXRD). DMAP salt of NPX and 2AP salts of MFA and TFA were not obtained in the salt screening experiments. All the molecular salts exhibited 1:1 molecular stoichiometry in the asymmetric unit and except NPX-2AP salt, all the molecular salts included a water molecule in the crystal lattice. Physicochemical and structural properties between drug-drug molecular salts of MFA-4AP, TFA-4AP and NPX-4AP have been evaluated and it was found that these molecular salts were found to be stable for a time period of six months at ambient condition and further hydration of molecular salts were not observed even at accelerated humid conditions (∼75% RH). It was found that 4AP salts of MFA and TFA and DMAP salts of MFA and TFA are isostructural.

Experimental studies of actinides in molten salts

Energy Technology Data Exchange (ETDEWEB)

Reavis, J.G.

1985-06-01

This review stresses techniques used in studies of molten salts containing multigram amounts of actinides exhibiting intense alpha activity but little or no penetrating gamma radiation. The preponderance of studies have used halides because oxygen-containing actinide compounds (other than oxides) are generally unstable at high temperatures. Topics discussed here include special enclosures, materials problems, preparation and purification of actinide elements and compounds, and measurements of various properties of the molten volts. Property measurements discussed are phase relationships, vapor pressure, density, viscosity, absorption spectra, electromotive force, and conductance. 188 refs., 17 figs., 6 tabs.

Experimental studies of actinides in molten salts

International Nuclear Information System (INIS)

Reavis, J.G.

1985-06-01

This review stresses techniques used in studies of molten salts containing multigram amounts of actinides exhibiting intense alpha activity but little or no penetrating gamma radiation. The preponderance of studies have used halides because oxygen-containing actinide compounds (other than oxides) are generally unstable at high temperatures. Topics discussed here include special enclosures, materials problems, preparation and purification of actinide elements and compounds, and measurements of various properties of the molten volts. Property measurements discussed are phase relationships, vapor pressure, density, viscosity, absorption spectra, electromotive force, and conductance. 188 refs., 17 figs., 6 tabs

Formation and development of salt crusts on soil surfaces

KAUST Repository

Dai, Sheng; Shin, Hosung; Santamarina, Carlos

2015-01-01

The salt concentration gradually increases at the soil free surface when the evaporation rate exceeds the diffusive counter transport. Eventually, salt precipitates and crystals form a porous sodium chloride crust with a porosity of 0.43 ± 0.14. After detaching from soils, the salt crust still experiences water condensation and salt deliquescence at the bottom, brine transport across the crust driven by the humidity gradient, and continued air-side precipitation. This transport mechanism allows salt crust migration away from the soil surface at a rate of 5 μm/h forming salt domes above soil surfaces. The surface characteristics of mineral substrates and the evaporation rate affect the morphology and the crystal size of precipitated salt. In particular, substrate hydrophobicity and low evaporation rate suppress salt spreading.

Formation and development of salt crusts on soil surfaces

KAUST Repository

Dai, Sheng

2015-12-14

The salt concentration gradually increases at the soil free surface when the evaporation rate exceeds the diffusive counter transport. Eventually, salt precipitates and crystals form a porous sodium chloride crust with a porosity of 0.43 ± 0.14. After detaching from soils, the salt crust still experiences water condensation and salt deliquescence at the bottom, brine transport across the crust driven by the humidity gradient, and continued air-side precipitation. This transport mechanism allows salt crust migration away from the soil surface at a rate of 5 μm/h forming salt domes above soil surfaces. The surface characteristics of mineral substrates and the evaporation rate affect the morphology and the crystal size of precipitated salt. In particular, substrate hydrophobicity and low evaporation rate suppress salt spreading.

Cation-Dependent Light-Induced Halide Demixing in Hybrid Organic-Inorganic Perovskites.

Science.gov (United States)

Sutter-Fella, Carolin M; Ngo, Quynh P; Cefarin, Nicola; Gardner, Kira L; Tamura, Nobumichi; Stan, Camelia V; Drisdell, Walter S; Javey, Ali; Toma, Francesca M; Sharp, Ian D

2018-06-13

Mixed cation metal halide perovskites with increased power conversion efficiency, negligible hysteresis, and improved long-term stability under illumination, moisture, and thermal stressing have emerged as promising compounds for photovoltaic and optoelectronic applications. Here, we shed light on photoinduced halide demixing using in situ photoluminescence spectroscopy and in situ synchrotron X-ray diffraction (XRD) to directly compare the evolution of composition and phase changes in CH(NH 2 ) 2 CsPb-halide (FACsPb-) and CH 3 NH 3 Pb-halide (MAPb-) perovskites upon illumination, thereby providing insights into why FACs-perovskites are less prone to halide demixing than MA-perovskites. We find that halide demixing occurs in both materials. However, the I-rich domains formed during demixing accumulate strain in FACsPb-perovskites but readily relax in MA-perovskites. The accumulated strain energy is expected to act as a stabilizing force against halide demixing and may explain the higher Br composition threshold for demixing to occur in FACsPb-halides. In addition, we find that while halide demixing leads to a quenching of the high-energy photoluminescence emission from MA-perovskites, the emission is enhanced from FACs-perovskites. This behavior points to a reduction of nonradiative recombination centers in FACs-perovskites arising from the demixing process and buildup of strain. FACsPb-halide perovskites exhibit excellent intrinsic material properties with photoluminescence quantum yields that are comparable to MA-perovskites. Because improved stability is achieved without sacrificing electronic properties, these compositions are better candidates for photovoltaic applications, especially as wide bandgap absorbers in tandem cells.

Growing Crystals on the Ceiling.

Science.gov (United States)

Christman, Robert A.

1980-01-01

Described is a method of studying growing crystals in a classroom utilizing a carrousel projector standing vertically. A saturated salt solution is placed on a slide on the lens of the projector and the heat from the projector causes the water to evaporate and salt to crystalize. (Author/DS)

Chemo-mechanics of salt damage in stone.

Science.gov (United States)

Flatt, Robert J; Caruso, Francesco; Sanchez, Asel Maria Aguilar; Scherer, George W

2014-09-11

Many porous materials are damaged by pressure exerted by salt crystals growing in their pores. This is a serious issue in conservation science, geomorphology, geotechnical engineering and concrete materials science. In all cases, a central question is whether crystallization pressure will cause damage. Here we present an experiment in which the crystallization pressure and the pore saturation are varied in a controlled way. We demonstrate that a strain energy failure criterion can be used to predict when damage will occur. The experiment considered is the most widely used means to study the susceptibility to salt crystallization, so quantification of this test has far-reaching implications.

Structure and energetics of trivalent metal halides

International Nuclear Information System (INIS)

Hutchinson, F.

1999-01-01

Metal trihalide (MX 3 ) systems represent a stern challenge in terms of constructing transferable potential models. Starting from a previously published set of potentials, 'extended' ionic models are developed which, at the outset, include only anion polarization. Deficiencies in these models, particularly for smaller (highly polarizing) cations, axe shown to be significant. For example, crystal structures different to those observed experimentally axe adopted. The potentials axe improved upon by reference to ab initio information available for alkali halides with the 'constraint' that the parameters transfer systematically in a physically transparent manner, for example, in terms of ion radii. The possible influence of anion compression ('breathing') and the relative abundance of anion-anion interactions are considered. Simulation techniques axe developed to allow for the effective simulation of any system symmetry and for the study of transitions between different crystals (constant stress). The developed models are fully tested for a large range of metal trichloride (MCl 3 ) systems. Particular attention is paid to the comparison with recent neutron and X-ray diffraction data on the liquid state. Polarization effects axe shown to be vital in reproducing strong experimental features. The excellent agreement between simulation and experiment allows for differences in experimental procedures to be highlighted. The transferability is further tested by modelling mixtures of the lanthanides with alkali halides with potentials unchanged from the pure systems. The complex evolution of the melt structure is highlighted as the concentration of MCl 3 increases. The effectiveness of the models is tested by reference to dynamical properties. Particular attention is paid to the comparison with Raman scattering data available for a wide range of systems and mixture concentrations. The simulated spectra are generated both by a simple molecular picture of the underlying

Phase-resolved response of a metal-halide lamp

International Nuclear Information System (INIS)

Flikweert, A J; Beks, M L; Nimalasuriya, T; Kroesen, G M W; Van der Mullen, J J A M; Stoffels, W W

2009-01-01

The metal-halide (MH) lamp sometimes shows unwanted colour segregation, caused by a combination of convection and diffusion. In the past we investigated the lamp, running on a switched dc ballast of 120 Hz, using a dc approximation for the distribution of the radiating species. Here we present phase-resolved intensity measurements to verify this approximation. The MH lamp contains Hg as buffer gas and DyI 3 as salt additive; we measure the light emitted by Dy and by Hg atoms. An intensity fluctuation of ∼25% close to the electrodes is found only. The observed fluctuations are explained by the cataphoresis effect and temperature fluctuations; the time scales are in the same order. Furthermore, measurements at higher gravity in a centrifuge (up to 10g) show that the effect becomes smaller at increasing gravity levels. From these results it is concluded that a dc approximation, which is generally assumed by lamp developers, is allowed for this MH lamp.

Diclofenac Salts. V. Examples of Polymorphism among Diclofenac Salts with Alkyl-hydroxy Amines Studied by DSC and HSM

Directory of Open Access Journals (Sweden)

Adamo Fini

2010-04-01

Full Text Available Nine diclofenac salts prepared with alkyl-hydroxy amines were analyzed for their properties to form polymorphs by DSC and HSM techniques. Thermograms of the forms prepared from water or acetone are different in most cases, suggesting frequent examples of polymorphism among these salts. Polymorph transition can be better highlighted when analysis is carried out by thermo-microscopy, which in most cases made it possible to observe the processes of melting of the metastable form and re-crystallization of the stable one. Solubility values were qualitatively related to the crystal structure of the salts and the molecular structure of the cation.

Drug‑Drug and Drug‑Nutraceutical Cocrystal/Salt as Alternative Medicine for Combination Therapy: A Crystal Engineering Approach

Directory of Open Access Journals (Sweden)

Ranjit Thakuria

2018-02-01

Full Text Available The pre-formulation of pharmaceutical cocrystals and salts is a concept of crystal engineering that has emerged as a promising technique for drug development in pharmaceutical industry. Recent introduction of pharmaceutical cocrystals in regulatory guidelines of US Food and Drug Administration (FDA made them one of the potential alternatives when salt preparation is not feasible. Apart from generally regarded as safe (GRAS coformers, drug‑drug and drug‑nutraceutical cocrystals are recent additions to pharmaceutical cocrystal family that have additional health benefits. Indeed, preparation of salt forms is a routine practice to deal with inadequacies associated with the active pharmaceutical ingredient (API and happens to be a potentially reliable method. Amongst them, drug-drug and drug-nutraceutical cocrystals have drawn significant importance in the recent past as they reduce drug load and cost effects during multiple disease diagnosis. However, one has to be prudent in the selection of drug molecules, the presence of complementary hydrogen bond synthon, disease management during multiple disease therapy, etc. that play important roles in their preparation. That is the reason why drug–drug cocrystals are scarce in the literature compared to pharmaceutical cocrystals containing GRAS coformers and salt forms. Herein, we discuss case studies preferably the reported drug‑drug, drug‑nutraceutical cocrystals, and a few salts with an emphasis on their role in physicochemical property modulation.

Measurements of spin-lattice relaxation time in mixed alkali halide crystals

International Nuclear Information System (INIS)

Tannus, A.

1983-01-01

Using magneto-optic techniques the ground state spin-lattice relaxation times (T1) of 'F' centers in mixed Alkali Halide cristals (KCl-KBr), was studied. A computer assisted system to optically measure short relaxation times (approx. = 1mS), was described. The technique is based on the measurement of the Magnetic Circular Dicroism (MCD) presented by F centers. The T1 magnetic field dependency at 2 K (up to 65 KGauss), was obtained as well as the MCD spectra for different relative concentration at the mixed matrices. The theory developed by Panepucci and Mollenauer for F centers spin-lattice relaxation in pure matrices was modified to explain the behaviour of T1 in mixed cristals. The Direct Process results (T approx. = 2.0 K) compared against that theory shows that the main relaxation mecanism, up to 25 KGauss, continues to be phonon modulation of the hiperfine iteraction between F electrons and surrounding nuclei. (Author) [pt

Structural and Chemical Analysis of Gadolinium Halides Encapsulated within WS 2 Nanotubes

KAUST Repository

Anumol, E A

2016-05-18

The hollow cavities of nanotubes could serve as templates for the growth of size- and shape-confined functional nanostructures, giving rise to novel materials and properties. In this work, considering their potential application as MRI contrast agents, gadolinium halides are encapsulated within the hollow cavities of inorganic nanotubes of WS2 by capillary filling to obtain GdX3@WS2 nanotubes (where X = Cl, Br or I and @ means encapsulated in). Aberration corrected scanning/transmission electron microscopy (S/TEM) and spectroscopy is employed to understand the morphology and composition of the GdI3@WS2 nanotubes. The three dimensional morphology is studied with STEM tomography but understanding the compositional information is a non-trivial matter due to the presence of multiple high atomic number elements. Therefore, energy dispersive X-ray spectroscopy (EDS) tomography was employed revealing the three dimensional chemical composition. Molecular dynamics simulations of the filling procedure shed light into the mechanics behind the formation of the confined gadolinium halide crystals. The quasi-1D system employed here serves as an example of a TEM-based chemical nanotomography method that could be extended to other materials, including beam-sensitive soft materials.

Structural and Chemical Analysis of Gadolinium Halides Encapsulated within WS 2 Nanotubes

KAUST Repository

Anumol, E A; Enyashin, Andrey; Batra, Nitin M; Da Costa, Pedro M. F. J.; Francis, Leonard Deepak

2016-01-01

The hollow cavities of nanotubes could serve as templates for the growth of size- and shape-confined functional nanostructures, giving rise to novel materials and properties. In this work, considering their potential application as MRI contrast agents, gadolinium halides are encapsulated within the hollow cavities of inorganic nanotubes of WS2 by capillary filling to obtain GdX3@WS2 nanotubes (where X = Cl, Br or I and @ means encapsulated in). Aberration corrected scanning/transmission electron microscopy (S/TEM) and spectroscopy is employed to understand the morphology and composition of the GdI3@WS2 nanotubes. The three dimensional morphology is studied with STEM tomography but understanding the compositional information is a non-trivial matter due to the presence of multiple high atomic number elements. Therefore, energy dispersive X-ray spectroscopy (EDS) tomography was employed revealing the three dimensional chemical composition. Molecular dynamics simulations of the filling procedure shed light into the mechanics behind the formation of the confined gadolinium halide crystals. The quasi-1D system employed here serves as an example of a TEM-based chemical nanotomography method that could be extended to other materials, including beam-sensitive soft materials.

Polar-solvent-free colloidal synthesis of highly luminescent alkylammonium lead halide perovskite nanocrystals

Science.gov (United States)

Vybornyi, Oleh; Yakunin, Sergii; Kovalenko, Maksym V.

2016-03-01

A novel synthesis of hybrid organic-inorganic lead halide perovskite nanocrystals (CH3NH3PbX3, X = Br or I) that does not involve the use of dimethylformamide or other polar solvents is presented. The reaction between methylamine and PbX2 salts is conducted in a high-boiling nonpolar solvent (1-octadecene) in the presence of oleylamine and oleic acid as coordinating ligands. The resulting nanocrystals are characterized by high photoluminescence quantum efficiencies of 15-50%, outstanding phase purity and tunable shapes (nanocubes, nanowires, and nanoplatelets). Nanoplatelets spontaneously assemble into micrometer-length wires by face-to-face stacking. In addition, we demonstrate amplified spontaneous emission from thin films of green-emitting CH3NH3PbBr3 nanowires with low pumping thresholds of 3 μJ cm-2.A novel synthesis of hybrid organic-inorganic lead halide perovskite nanocrystals (CH3NH3PbX3, X = Br or I) that does not involve the use of dimethylformamide or other polar solvents is presented. The reaction between methylamine and PbX2 salts is conducted in a high-boiling nonpolar solvent (1-octadecene) in the presence of oleylamine and oleic acid as coordinating ligands. The resulting nanocrystals are characterized by high photoluminescence quantum efficiencies of 15-50%, outstanding phase purity and tunable shapes (nanocubes, nanowires, and nanoplatelets). Nanoplatelets spontaneously assemble into micrometer-length wires by face-to-face stacking. In addition, we demonstrate amplified spontaneous emission from thin films of green-emitting CH3NH3PbBr3 nanowires with low pumping thresholds of 3 μJ cm-2. Electronic supplementary information (ESI) available: Materials and methods, additional figures. See DOI: 10.1039/c5nr06890h

Formability of ABX3 (X=F,Cl,Br,I) halide perovskites

International Nuclear Information System (INIS)

Li Chonghea; Lu Xionggang; Ding Weizhong; Feng Liming; Gao Yonghui; Guo Ziming

2008-01-01

In this study a total of 186 complex halide systems were collected; the formabilities of ABX 3 (X = F, Cl, Br and I) halide perovskites were investigated using the empirical structure map, which was constructed by Goldschmidt's tolerance factor and the octahedral factor. A model for halide perovskite formability was built up. In this model obtained, for all 186 complex halides systems, only one system (CsF-MnF 2 ) without perovskite structure and six systems (RbF-PbF 2 , CsF- BeF 2 , KCl-FeCl 2 , TlI-MnI 2 , RbI-SnI 2 , TlI-PbI 2 ) with perovskite structure were wrongly classified, so its predicting accuracy reaches 96%. It is also indicated that both the tolerance factor and the octahedral factor are a necessary but not sufficient condition for ABX 3 halide perovskite formability, and a lowest limit of the octahedral factor exists for halide perovskite formation. This result is consistent with our previous report for ABO 3 oxide perovskite, and may be helpful to design novel halide materials with the perovskite structure. (orig.)

Anionic halide···alcohol clusters in the solid state.

Science.gov (United States)

Gushchin, Pavel V; Kuznetsov, Maxim L; Haukka, Matti; Kukushkin, Vadim Yu

2014-10-09

The cationic (1,3,5-triazapentadiene)Pt(II) complexes [1](Cl)2, [2](Cl)2, [3](Br)2, and [4](Cl)2, were crystallized from ROH-containing systems (R = Me, Et) providing alcohol solvates studied by X-ray diffraction. In the crystal structures of [1-4][(Hal)2(ROH)2] (R = Me, Et), the Hal(-) ion interacts with two or three cations [1-4](2+) by means of two or three or four contacts thus uniting stacked arrays of complexes into the layers. The solvated MeOH or EtOH molecules occupy vacant space, giving contacts with [1-4](2+), and connects to the Hal(-) ion through a hydrogen bridge via the H(1O)O(1S) H atom forming, by means of the Hal(-)···HOR (Hal = Cl, Br) contact, the halide-alcohol cluster. Properties of the Cl(-)···HO(Me) H-bond in [1][(Cl)2(MeOH)2] were analyzed using theoretical DFT methods.

Pressure-Induced Structural and Optical Properties of Inorganic Halide Perovskite CsPbBr3.

Science.gov (United States)

Zhang, Long; Zeng, Qingxin; Wang, Kai

2017-08-17

Perovskite photovoltaic materials are gaining sustained attention because of their excellent photovoltaic properties and extensive practical applicability. In this Letter, we discuss the changes in the structure and optical properties of CsPbBr 3 under high pressure. As the pressure increased, the band gap initially began to red shift before 1.0 GPa followed by a continuous blue shift until the crystal was completely amorphized. An isostructural phase transition at 1.2 GPa was determined by high-pressure synchrotron X-ray and Raman spectroscopy. The result could be attributed to bond length shrinkage and PbBr 6 octahedral distortion under high pressure. The amorphization of the crystal was due to the severe distortion and tilt of the PbBr 6 octahedron, leading to broken long-range order. Changes in optical properties are closely related to the evolution of the crystal structure. Our discussion shows that high-pressure study can be used as an effective means to tune the structure and properties of all-inorganic halide perovskites.

Crystal and molecular structures of sixteen charge-assisted hydrogen bond-mediated diisopropylammonium salts from different carboxylic acids

Science.gov (United States)

Lin, Zhihao; Hu, Kaikai; Jin, Shouwen; Ding, Aihua; Wang, Yining; Dong, Lingfeng; Gao, Xingjun; Wang, Daqi

2017-10-01

salts were also reported. And their structural and supramolecular aspects are fully analyzed. The result reveals that among the sixteen investigated crystals the NH groups in the diisopropylamine are protonated when the carboxylic acids are deprotonated, and the crystal packing is interpreted in terms of the strong charge-assisted Nsbnd H⋯O hydrogen bond formation between the ammonium and the deprotonated COOH groups. Except the Nsbnd H⋯O hydrogen bond, the Osbnd H⋯O hydrogen bonds (charge assisted or neutral) were also found at the salts 6, 8, 9, 10, 12, 13, 14, 15, and 16. Further analysis of the crystal packing of the salts indicated that a different family of additional CHsbnd O/CH2sbnd O/CH3sbnd O, CH-π/CH3-π, CH3-Cπ, N-π, and π-π associations contribute to the stabilization and expansion of the total structures. For the coexistence of the various weak interactions these structures adopted homo or hetero supramolecular synthons or both.

High temperature reactions between molybdenum and metal halides

International Nuclear Information System (INIS)

Boeroeczki, A.; Dobos, G.; Josepovits, V.K.; Hars, Gy.

2006-01-01

Good colour rendering properties, high intensity and efficacy are of vital importance for high-end lighting applications. These requirements can be achieved by high intensity discharge lamps doped with different metal halide additives (metal halide lamps). To improve their reliability, it is very important to understand the different failure processes of the lamps. In this paper, the corrosion reactions between different metal halides and the molybdenum electrical feed-through electrode are discussed. The reactions were studied in the feed-through of real lamps and on model samples too. X-ray photoelectron spectroscopy (XPS) was used to establish the chemical states. In case of the model samples we have also used atomic absorption spectroscopy (AAS) to measure the reaction product amounts. Based on the measurement results we were able to determine the most corrosive metal halide components and to understand the mechanism of the reactions

Vacuum evaporator-crystallizer process development for Hanford defense waste

International Nuclear Information System (INIS)

Tanaka, K.H.

1978-04-01

One of the major programs in the Department of Energy (DOE) waste management operations at Hanford is the volume reduction and solidification of Hanford Defense Residual Liquor (HDRL) wastes. These wastes are neutralized radioactive wastes that have been concentrated and stored in single-shell underground tanks. Two production vacuum evaporator-crystallizers were built and are operating to reduce the liquid volume and solidify these wastes. The process involves evaporating water under vacuum and thus concentrating and crystallizing the salt waste. The high caustic residual liquor is composed primarily of nitrate, nitrite, aluminate, and carbonate salts. Past evaporator-crystallizer operation was limited to crystallizing nitrate, nitrite, and carbonate salts. These salts formed a drainable salt cake that was acceptable for storage in the original single-shell tanks. The need for additional volume reduction and further concentration necessitated this process development work. Further concentration forms aluminate salts which pose unique processing problems. The aluminate salts are very fine crystals, non-drainable, and suitable only for storage in new double-shell tanks where the fluid waste can be continuously monitored. A pilot scale vacuum evaporator-crystallizer system was built and operated by Rockwell Hanford Operations to support flowsheet development for the production evaporator-crystallizers. The process developed was the concentration of residual liquor to form aluminate salts. The pilot plant tests demonstrated that residual liquors with high aluminum concentrations could be concentrated and handled in a vacuum evaporator-crystallizer system. The dense slurry with high solids content and concentrated liquor was successfully pumped in the insulated heated piping system. The most frequent problem encountered in the pilot plant was the failure of mechanical pump seals due to the abrasive slurry

Halide-Dependent Electronic Structure of Organolead Perovskite Materials

KAUST Repository

Buin, Andrei

2015-06-23

© 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention both at the experimental and theoretical levels. These materials, in particular methylammonium triiodide, are still limited by poor chemical and structural stability under ambient conditions. Today this represents one of the major challenges for polycrystalline perovskite-based photovoltaic technology. In addition to this, the performance of perovskite-based devices is degraded by deep localized states, or traps. To achieve better-performing devices, it is necessary to understand the nature of these states and the mechanisms that lead to their formation. Here we show that the major sources of deep traps in the different halide systems have different origin and character. Halide vacancies are shallow donors in I-based perovskites, whereas they evolve into a major source of traps in Cl-based perovskites. Lead interstitials, which can form lead dimers, are the dominant source of defects in Br-based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability in relation to the reaction enthalpies of mixtures of bulk precursors with respect to final perovskite product. Methylammonium lead triiodide is characterized by the lowest reaction enthalpy, explaining its low stability. At the opposite end, the highest stability was found for the methylammonium lead trichloride, also consistent with our experimental findings which show no observable structural variations over an extended period of time.

Crystallization and Characterization of Galdieria sulphuraria RUBISCO in Two Crystal Forms: Structural Phase Transition Observed in P21 Crystal Form

Directory of Open Access Journals (Sweden)

Boguslaw Stec

2007-10-01

Full Text Available We have isolated ribulose-1,5-bisphosphate-carboxylase/oxygenase (RUBISCOfrom the red algae Galdieria Sulphuraria. The protein crystallized in two different crystalforms, the I422 crystal form being obtained from high salt and the P21 crystal form beingobtained from lower concentration of salt and PEG. We report here the crystallization,preliminary stages of structure determination and the detection of the structural phasetransition in the P21 crystal form of G. sulphuraria RUBISCO. This red algae enzymebelongs to the hexadecameric class (L8S8 with an approximate molecular weight 0.6MDa.The phase transition in G. sulphuraria RUBISCO leads from two hexadecamers to a singlehexadecamer per asymmetric unit. The preservation of diffraction power in a phasetransition for such a large macromolecule is rare.

Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation.

Science.gov (United States)

Zhang, Jun; Borg, Matthew K; Sefiane, Khellil; Reese, Jason M

2015-11-01

We employ molecular dynamics simulations to study the wetting and evaporation of salt-water nanodroplets on platinum surfaces. Our results show that the contact angle of the droplets increases with the salt concentration. To verify this, a second simulation system of a thin salt-water film on a platinum surface is used to calculate the various surface tensions. We find that both the solid-liquid and liquid-vapor surface tensions increase with salt concentration and as a result these cause an increase in the contact angle. However, the evaporation rate of salt-water droplets decreases as the salt concentration increases, due to the hydration of salt ions. When the water molecules have all evaporated from the droplet, two forms of salt crystals are deposited, clump and ringlike, depending on the solid-liquid interaction strength and the evaporation rate. To form salt crystals in a ring, it is crucial that there is a pinned stage in the evaporation process, during which salt ions can move from the center to the rim of the droplets. With a stronger solid-liquid interaction strength, a slower evaporation rate, and a higher salt concentration, a complete salt crystal ring can be deposited on the surface.

Interplay between organic cations and inorganic framework and incommensurability in hybrid lead-halide perovskite CH3NH3PbBr3

Science.gov (United States)

Guo, Yinsheng; Yaffe, Omer; Paley, Daniel W.; Beecher, Alexander N.; Hull, Trevor D.; Szpak, Guilherme; Owen, Jonathan S.; Brus, Louis E.; Pimenta, Marcos A.

2017-09-01

Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here, we compare and contrast the evolution of the structure and dynamics of hybrid CH3NH3PbBr3 and inorganic CsPbBr3 lead-halide perovskites with temperature, using Raman spectroscopy and single-crystal x-ray diffraction. Results reveal a stark contrast between their order-disorder transitions, which are abrupt for the hybrid whereas smooth for the inorganic perovskite. X-ray diffraction observes an intermediate incommensurate phase between the ordered and the disordered phases in CH3NH3PbBr3 . Low-frequency Raman scattering captures the appearance of a sharp soft mode in the incommensurate phase, ascribed to the theoretically predicted amplitudon mode. Our work highlights the interaction between the structural dynamics of organic cation CH3NH3+ and the lead-halide framework, and unravels the competition between tendencies for the organic and inorganic moieties to minimize energy in the incommensurate phase of the hybrid perovskite structure.

Transport, Optical, and Magnetic Properties of the Conducting Halide Perovskite CH 3NH 3SnI 3

Science.gov (United States)

Mitzi, D. B.; Feild, C. A.; Schlesinger, Z.; Laibowitz, R. B.

1995-01-01

A low-temperature ( T ≤ 100°C) solution technique is described for the preparation of polycrystalline and single crystal samples of the conducting halide perovskite, CH 3NH 3SnI 3. Transport, Hall effect, magnetic, and optical properties are examined over the temperature range 1.8-300 K, confirming that this unusual conducting halide perovskite is a low carrier density p-type metal with a Hall hole density, 1/ RHe ≃ 2 × 10 19 cm -3. The resistivity of pressed pellet samples decreases with decreasing temperature with resistivity ratio ρ(300 K)/ρ(2 K) ≃ 3 and room temperature resistivity ρ(300 K) ≃ 7 mΩ-cm. A free-carrier infrared reflectivity spectrum with a plasma edge observed at approximately 1600 cm -1 further attests to the metallic nature of this compound and suggests a small optical effective mass, m* ≃ 0.2.

Cluster harvesting by successive reduction of a metal halide with a nonconventional reduction agent: a benefit for the exploration of metal-rich halide systems.

Science.gov (United States)

Ströbele, Markus; Mos, Agnieszka; Meyer, Hans-Jürgen

2013-06-17

The preparation of thermally labile compounds is a great temptation in chemistry which requires a careful selection of reaction media and reaction conditions. With a new scanning technique denoted here as Cluster Harvesting, a whole series of metal halide compounds is detected by differential thermal analysis (DTA) in fused silica tubes and structurally characterized by X-ray powder diffraction. Experiments of the reduction of tungsten hexahalides with elemental antimony and iron are presented. A cascade of six compounds is identified during the reduction with antimony, and five compounds or phases are monitored following the reduction with iron. The crystal structure of Fe2W2Cl10 is reported, and two other phases in the Fe-W-Cl system are discussed.

Reversible air-induced optical and electrical modulation of methylammonium lead bromide (MAPbBr3) single crystals

Science.gov (United States)

Zhang, Huotian; Liu, Yiting; Lu, Haizhou; Deng, Wan; Yang, Kang; Deng, Zunyi; Zhang, Xingmin; Yuan, Sijian; Wang, Jiao; Niu, Jiaxin; Zhang, Xiaolei; Jin, Qingyuan; Feng, Hongjian; Zhan, Yiqiang; Zheng, Lirong

2017-09-01

The photoluminescence (PL) variations of organic-inorganic hybrid lead halide perovskites in different atmospheres are well documented, while the fundamental mechanism still lacks comprehensive understandings. This study reports the reversible optical and electrical properties of methylammonium lead bromide (MAPbBr3 or CH3NH3PbBr3) single crystals caused by air infiltration. With the change in the surrounding atmosphere from air to vacuum, the PL intensity of perovskite single crystals decreases, while the conductivity increases. By means of first-principles computational studies, the shallow trap states are considered as key elements in PL and conductivity changes. These results have important implications for the characterization and application of organic-inorganic hybrid lead halide perovskites in vacuum.

Solvated Positron Chemistry. Competitive Positron Reactions with Halide Ions in Water

DEFF Research Database (Denmark)

Christensen, Palle; Pedersen, Niels Jørgen; Andersen, J. R.

1979-01-01

It is shown by means of the angular correlation technique that the binding of positrons to halides is strongly influenced by solvation effects. For aqueous solutions we find increasing values for the binding energies between the halide and the positron with increasing mass of the halide...

Crystal growth and scintillation properties of Pr-doped SrI2 single crystals

Science.gov (United States)

Yokota, Yuui; Ito, Tomoki; Yoshino, Masao; Yamaji, Akihiro; Ohashi, Yuji; Kurosawa, Shunsuke; Kamada, Kei; Yoshikawa, Akira

2018-04-01

Pr-doped SrI2 (Pr:SrI2) single crystals with various Pr concentrations were grown by the halide-micro-pulling-down (H-μ-PD) method, and the scintillation properties were investigated. Pr1%:SrI2 single crystal with high transparency could be grown by the H-μ-PD method while Pr2, 3 and 5%:SrI2 single crystals included some cracks and opaque parts. In the photoluminescence spectrum of the Pr1%:SrI2 single crystal, an emission peak originated from the Pr3+ ion was observed around 435 nm while the radioluminescence spectra showed an emission peak around 535 nm for the undoped SrI2 and Pr:SrI2 single crystals. Light yields of Pr1, 2, 3 and 5%:SrI2 single crystals under γ-ray irradiation were 7700, 8700, 7200 and 6700 photons/MeV, respectively. Decay times of Pr1 and 2%:SrI2 single crystals under γ-ray irradiation were 55.9 and 35.0 ns of the fast decay component, and 435 and 408 ns of the slow decay component, respectively.

Entropy in halide perovskites

Science.gov (United States)

Katan, Claudine; Mohite, Aditya D.; Even, Jacky

2018-05-01

Claudine Katan, Aditya D. Mohite and Jacky Even discuss the possible impact of various entropy contributions (stochastic structural fluctuations, anharmonicity and lattice softness) on the optoelectronic properties of halide perovskite materials and devices.

Engineering study of the potential uses of salts from selective crystallization of Hanford tank wastes

International Nuclear Information System (INIS)

Hendrickson, D.W.

1996-01-01

The Clean Salt Process (CSP) is the fractional crystallization of nitrate salts from tank waste stored on the Hanford Site. This study reviews disposition options for a CSP product made from Hanford Site tank waste. These options range from public release to onsite low-level waste disposal to no action. Process, production, safety, environment, cost, schedule, and the amount of CSP material which may be used are factors considered in each option. The preferred alternative is offsite release of clean salt. Savings all be generated by excluding the material from low-level waste stabilization. Income would be received from sales of salt products. Savings and income from this alternative amount to $1,027 million, excluding the cost of CSP operations. Unless public sale of CSP products is approved, the material should be calcined. The carbonate form of the CSP could then be used as ballast in tank closure and stabilization efforts. Not including the cost of CSP operations, savings of $632 million would be realized. These savings would result from excluding the material from low-level waste stabilization and reducing purchases of chemicals for caustic recycle and stabilization and closure. Dose considerations for either alternative are favorable. No other cost-effective alternatives that were considered had the capacity to handle significant quantities of the CSP products. If CSP occurs, full-scale tank-waste stabilization could be done without building additional treatment facilities after Phase 1 (DOE 1996). Savings in capital and operating cost from this reduction in waste stabilization would be in addition to the other gains described

Influence of the anions on the N-cationic benzethonium salts in the solid state and solution: Chloride, bromide, hydroxide and citrate hydrates

Science.gov (United States)

Paradies, Henrich H.; Reichelt, Hendrik

2016-06-01

The crystal structures of the hydrated cationic surfactant benzethonium (Bzth) chloride, bromide, hydroxide, and citrate have been determined by X-ray diffraction analysis and compared with their structures in solution well above their critical micelle concentration. The differences in the nature of the various anions of the four Bzth-X materials lead to unique anion environments and 3-D molecular arrangements. The water molecule in the monoclinic Bzth-Cl or Bzth-Br forms is hydrogen bonded to the halides and particularly to the hydrogens of the methoxy groups of the Bzth moiety notwithstanding the weak Brønsted acidity of the methoxy hydrogens. The citrate strongly interacts with the hydrogens of the methoxy group forming an embedded anionic spherical cluster of a radius of 2.6 Å. The Bzth-OH crystallizes in a hexagonal lattice with two water molecules and reveals free water molecules forming hydrogen bonded channels through the Bzth-OH crystal along the c-axis. The distances between the cationic nitrogen and the halides are 4.04 Å and 4.20 Å, significantly longer than expected for typical van der Waals distances of 3.30 Å. The structures show weakly interacting, alternating apolar and polar layers, which run parallel to the crystallographic a-b planes or a-c planes. The Bzth-X salts were also examined in aqueous solution containing 20% (v/v) ethanol and 1.0 % (v/v) glycerol well above their critical micelle concentration by small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS). The [1,1,1] planes for the Bzth Cl or Br, the [0,0,2] and [1,1,0] planes for the Bzth-citrate, the [2,-1,0] planes and the [0,0,1] planes for the Bzth-OH found in the crystalline phase were also present in the solution phase, accordingly, the preservation of these phases are a strong indication of periodicity in the solution phase.

Influence of the anions on the N-cationic benzethonium salts in the solid state and solution: Chloride, bromide, hydroxide and citrate hydrates

International Nuclear Information System (INIS)

Paradies, Henrich H.; Reichelt, Hendrik

2016-01-01

The crystal structures of the hydrated cationic surfactant benzethonium (Bzth) chloride, bromide, hydroxide, and citrate have been determined by X-ray diffraction analysis and compared with their structures in solution well above their critical micelle concentration. The differences in the nature of the various anions of the four Bzth-X materials lead to unique anion environments and 3-D molecular arrangements. The water molecule in the monoclinic Bzth-Cl or Bzth-Br forms is hydrogen bonded to the halides and particularly to the hydrogens of the methoxy groups of the Bzth moiety notwithstanding the weak Brønsted acidity of the methoxy hydrogens. The citrate strongly interacts with the hydrogens of the methoxy group forming an embedded anionic spherical cluster of a radius of 2.6 Å. The Bzth-OH crystallizes in a hexagonal lattice with two water molecules and reveals free water molecules forming hydrogen bonded channels through the Bzth-OH crystal along the c-axis. The distances between the cationic nitrogen and the halides are 4.04 Å and 4.20 Å, significantly longer than expected for typical van der Waals distances of 3.30 Å. The structures show weakly interacting, alternating apolar and polar layers, which run parallel to the crystallographic a-b planes or a-c planes. The Bzth-X salts were also examined in aqueous solution containing 20% (v/v) ethanol and 1.0 % (v/v) glycerol well above their critical micelle concentration by small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS). The [1,1,1] planes for the Bzth Cl or Br, the [0,0,2] and [1,1,0] planes for the Bzth-citrate, the [2,-1,0] planes and the [0,0,1] planes for the Bzth-OH found in the crystalline phase were also present in the solution phase, accordingly, the preservation of these phases are a strong indication of periodicity in the solution phase.

Salt-embedded carbon nanodots as a UV and thermal stable fluorophore for light-emitting diodes

International Nuclear Information System (INIS)

Kim, Tak H.; Wang, Fu; McCormick, Paul; Wang, Lianzhou; Brown, Chris; Li, Qin

2014-01-01

UV and thermal stable, photoluminescent carbon dots (CDs) prepared by embedding CDs in ionic salt crystals such as NaCl, KCl, KBr are demonstrated. The salt crystal embedding matrix does not interfere with CDs strong emission, and provides effective protection to CDs from the environment. The degradation of 20% of the initial luminescence intensity of salt-encapsulated CDs (S-CDs) is 15 times slower under UV and 6 times slower under heat compared to that of CDs in silica matrix. We also demonstrate that the S-CDs can be applied as a color-converting phosphor for typical GaN UV light emitting diodes (LEDs) with significant improvements in stability as well as processability. - Highlights: • Carbon dots can be uniformly embedded in ionic salt crystals via crystallization. • Salt crystals provide oxygen-tight matrices for protecting carbon dots from degradations. • Salt-embedded carbon dots can be applied as a stable color-converting phosphor in LEDs

Salt-embedded carbon nanodots as a UV and thermal stable fluorophore for light-emitting diodes

Energy Technology Data Exchange (ETDEWEB)

Kim, Tak H. [Queensland Micro- and Nano-Technology Centre, Griffith University, Nathan, QLD 4111 (Australia); Environmental Engineering, Griffith University, QLD 4111 (Australia); Wang, Fu [Institute of Physiology, University of Freiburg, Hermann-Herder-Street 7, 79104 Freiburg (Germany); McCormick, Paul [School of Mechanical and Chemical Engineering, The University of Western Australia, WA 2009 (Australia); Wang, Lianzhou [School of Chemical Engineering, The University of Queensland, QLD 4072 (Australia); Brown, Chris [Queensland Micro- and Nano-Technology Centre, Griffith University, Nathan, QLD 4111 (Australia); Li, Qin, E-mail: qin.li@griffith.edu.au [Queensland Micro- and Nano-Technology Centre, Griffith University, Nathan, QLD 4111 (Australia); Environmental Engineering, Griffith University, QLD 4111 (Australia)

2014-10-15

UV and thermal stable, photoluminescent carbon dots (CDs) prepared by embedding CDs in ionic salt crystals such as NaCl, KCl, KBr are demonstrated. The salt crystal embedding matrix does not interfere with CDs strong emission, and provides effective protection to CDs from the environment. The degradation of 20% of the initial luminescence intensity of salt-encapsulated CDs (S-CDs) is 15 times slower under UV and 6 times slower under heat compared to that of CDs in silica matrix. We also demonstrate that the S-CDs can be applied as a color-converting phosphor for typical GaN UV light emitting diodes (LEDs) with significant improvements in stability as well as processability. - Highlights: • Carbon dots can be uniformly embedded in ionic salt crystals via crystallization. • Salt crystals provide oxygen-tight matrices for protecting carbon dots from degradations. • Salt-embedded carbon dots can be applied as a stable color-converting phosphor in LEDs.

In Situ Preparation of Metal Halide Perovskite Nanocrystal Thin Films for Improved Light-Emitting Devices.

Science.gov (United States)

Zhao, Lianfeng; Yeh, Yao-Wen; Tran, Nhu L; Wu, Fan; Xiao, Zhengguo; Kerner, Ross A; Lin, YunHui L; Scholes, Gregory D; Yao, Nan; Rand, Barry P

2017-04-25

Hybrid organic-inorganic halide perovskite semiconductors are attractive candidates for optoelectronic applications, such as photovoltaics, light-emitting diodes, and lasers. Perovskite nanocrystals are of particular interest, where electrons and holes can be confined spatially, promoting radiative recombination. However, nanocrystalline films based on traditional colloidal nanocrystal synthesis strategies suffer from the use of long insulating ligands, low colloidal nanocrystal concentration, and significant aggregation during film formation. Here, we demonstrate a facile method for preparing perovskite nanocrystal films in situ and that the electroluminescence of light-emitting devices can be enhanced up to 40-fold through this nanocrystal film formation strategy. Briefly, the method involves the use of bulky organoammonium halides as additives to confine crystal growth of perovskites during film formation, achieving CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3 perovskite nanocrystals with an average crystal size of 5.4 ± 0.8 nm and 6.4 ± 1.3 nm, respectively, as confirmed through transmission electron microscopy measurements. Additive-confined perovskite nanocrystals show significantly improved photoluminescence quantum yield and decay lifetime. Finally, we demonstrate highly efficient CH 3 NH 3 PbI 3 red/near-infrared LEDs and CH 3 NH 3 PbBr 3 green LEDs based on this strategy, achieving an external quantum efficiency of 7.9% and 7.0%, respectively, which represent a 40-fold and 23-fold improvement over control devices fabricated without the additives.

Midlatitude Cirrus Clouds Derived from Hurricane Nora: A Case Study with Implications for Ice Crystal Nucleation and Shape.

Science.gov (United States)

Sassen, Kenneth; Arnott, W. Patrick; O'C. Starr, David; Mace, Gerald G.; Wang, Zhien; Poellot, Michael R.

2003-04-01

Hurricane Nora traveled up the Baja Peninsula coast in the unusually warm El Niño waters of September 1997 until rapidly decaying as it approached southern California on 24 September. The anvil cirrus blowoff from the final surge of tropical convection became embedded in subtropical flow that advected the cirrus across the western United States, where it was studied from the Facility for Atmospheric Remote Sensing (FARS) in Salt Lake City, Utah, on 25 September. A day later, the cirrus shield remnants were redirected southward by midlatitude circulations into the southern Great Plains, providing a case study opportunity for the research aircraft and ground-based remote sensors assembled at the Clouds and Radiation Testbed (CART) site in northern Oklahoma. Using these comprehensive resources and new remote sensing cloud retrieval algorithms, the microphysical and radiative cloud properties of this unusual cirrus event are uniquely characterized.Importantly, at both the FARS and CART sites the cirrus generated spectacular halos and arcs, which acted as a tracer for the hurricane cirrus, despite the limited lifetimes of individual ice crystals. Lidar depolarization data indicate widespread regions of uniform ice plate orientations, and in situ particle replicator data show a preponderance of pristine, solid hexagonal plates and columns. It is suggested that these unusual aspects are the result of the mode of cirrus particle nucleation, presumably involving the lofting of sea salt nuclei in strong thunderstorm updrafts into the upper troposphere. This created a reservoir of haze particles that continued to produce halide-salt-contaminated ice crystals during the extended period of cirrus cloud maintenance. The inference that marine microbiota are embedded in the replicas of some ice crystals collected over the CART site points to the longevity of marine effects. Various nucleation scenarios proposed for cirrus clouds based on this and other studies, and the

Carboxylic acids in crystallization of macromolecules: learning from successful crystallization experiments.

Science.gov (United States)

Offermann, Lesa R; He, John Z; Mank, Nicholas J; Booth, William T; Chruszcz, Maksymilian

2014-03-01

The production of macromolecular crystals suitable for structural analysis is one of the most important and limiting steps in the structure determination process. Often, preliminary crystallization trials are performed using hundreds of empirically selected conditions. Carboxylic acids and/or their salts are one of the most popular components of these empirically derived crystallization conditions. Our findings indicate that almost 40 % of entries deposited to the Protein Data Bank (PDB) reporting crystallization conditions contain at least one carboxylic acid. In order to analyze the role of carboxylic acids in macromolecular crystallization, a large-scale analysis of the successful crystallization experiments reported to the PDB was performed. The PDB is currently the largest source of crystallization data, however it is not easily searchable. These complications are due to a combination of a free text format, which is used to capture information on the crystallization experiments, and the inconsistent naming of chemicals used in crystallization experiments. Despite these difficulties, our approach allows for the extraction of over 47,000 crystallization conditions from the PDB. Initially, the selected conditions were investigated to determine which carboxylic acids or their salts are most often present in crystallization solutions. From this group, selected sets of crystallization conditions were analyzed in detail, assessing parameters such as concentration, pH, and precipitant used. Our findings will lead to the design of new crystallization screens focused around carboxylic acids.

Synthesis of the hexaamine ligand 1,4,7-tris(3-aminopropyl)-1,4,7-triazacyclononane: Reactivity and x-ray crystal structures of the nickel(II) and cobalt(III) complexes

International Nuclear Information System (INIS)

Bushnell, G.W.; Fortier, D.G.; McAuley, A.

1988-01-01

The synthesis of the ligand 1,4,7-tris(3-aminopropyl)-1,4,7-triazacyclononane(tapacn) can be achieved by the reaction of 1,4,7-triazacyclononane with an excess of acetonitrile, followed by reduction of the nitrile with sodium metal in toluene. Halide salts of the cobalt(III)(complex A) and nickel(II)(complex B) ions have been prepared and examined by using x-ray crystallography. The crystal structures are reported. The 13 C NMR spectrum of the dismagnetic d 6 Co(III) complex ion is reported. A discussion of the two ligand structures deals with the ligand opening and with trigonal twist angle as related to metal ion size and mechanism for redox processes of the complex. 45 refs., 6 figs., 9 tabs

Apollo-Soyuz pamphlet no. 8: Zero-g technology. [experimental designispace processing and aerospace engineering

Science.gov (United States)

Page, L. W.; From, T. P.

1977-01-01

The behavior of liquids in zero gravity environments is discussed with emphasis on foams, wetting, and wicks. A multipurpose electric furnace (MA-010) for the high temperature processing of metals and salts in zero-g is described. Experiments discussed include: monolectic and synthetic alloys (MA-041); multiple material melting point (MA-150); zero-g processing of metals (MA-070); surface tension induced convection (MA-041); halide eutectic growth; interface markings in crystals (MA-060); crystal growth from the vapor phase (MA-085); and photography of crystal growth (MA-028).

Thermal phase behaviour of N-alkyl-N-methylpyrrolidinium and piperidinium bis(trifluoromethanesulfonyl)imide salts

International Nuclear Information System (INIS)

Henderson, W A; Jr, V G Young; Pearson, W; Passerini, S; Long, H C De; Trulove, P C

2006-01-01

The phases, ion crystal packing and thermal properties of the N-alkyl-N-methylpyrrolidinium and piperidinium bis(trifluoromethanesulfonyl)imide (PYR 1R TFSI and PIP 1R TFSI (subscript R = 1 for methyl and 2 for ethyl), respectively) salts are compared using powder and single-crystal x-ray diffraction (XRD) and differential scanning calorimetry (DSC). The crystal structure of PIP 12 TFSI has been determined at 123 K. The salt crystallizes in the triclinic space group P1-bar with Z 8. Structural data are also reported for PYR 11 TFSI at 153 K and PIP 12 TFSI at 223 K. PIP 11 TFSI has identical ion crystal packing to the analogous pyrrolidinium salt PYR 11 TFSI. Since increasing the cation alkyl chain length to propyl or butyl (R = 3 or 4) reduces the melting point of the salts below room temperature, this study may provide valuable insight into why these pyrrolidinium and piperidinium salts form room-temperature ionic liquids

Nanostructured Lanthanum Halides and CeBr3 for Nuclear Radiation and Detection

International Nuclear Information System (INIS)

Guss, Paul; Mukhopadhyay, Sanjoy; Guise, Ron; Yuan, Ding

2010-01-01

Scintillator materials are used to detect, and in some cases identify, gamma rays. Higher performance scintillators are expensive, hard to manufacture, fragile, and sometimes require liquid nitrogen or cooling engines. But whereas lower-quality scintillators are cheap, easy to manufacture, and more rugged, their performance is lower. At issue: can the desirable qualities of high-and low-performance scintillators be combined to achieve better performance at lower cost? Preliminary experiments show that a LaF 3 :Ce oleic acid-based nanocomposite exhibits a photopeak when exposed to 137 Cs source gamma-radiation. The chemical synthesis of the cerium-doped lanthanum halide nanoparticles are scalable and large quantities of material can be produced at a time, unlike typical crystal growth processes such as the Bridgeman process. Using a polymer composite (Figure 1), produced by LANL, initial measurements of the unloaded and 8% LaF 3 :Ce-loaded sample have been made using 137 Cs sources. Figure 2 shows an energy spectrum acquired for CeF 3 . The lighter plot is the measured polymer-only spectrum and the black plot is the spectrum from the nanocomposite scintillator. As the development of this material continues, the energy resolution is expected to improve and the photopeak-to-Compton ratio will become greater at higher loadings. These measurements show the expected Compton edge in the polymer-only sample, and the Compton edge and photo-peak expected in the nanophosphor composites that LANL has produced. Using a porous VYCORR with CdSe/ZnS core shell quantum dots, Letant has demonstrated that he has obtained signatures of the 241Am photopeak with energy resolution as good at NaI (Figure 3). We begin with the fact that CeBr 3 crystals do not have a self-activity component as strong as the lanthanum halides. The radioactive 0.090% 138 La component of lanthanum leads to significant self-activity, which will be a problem for very large detector volumes. Yet a significant

Salt crystallization tests: Focus on their objective

DEFF Research Database (Denmark)

Charola, A. Elena; Rörig-Dalgaard, Inge; Chwast, Jacek

Many factors influence the durability of a building material, such as its mechanical resistance, exposure conditions and the presence of soluble salts in it. Since the latter interact with each other, it is difficult to relate any of them to the specific damage observed. Lubelli et al. [1] have r...... compatibility of restoration mortars, and another where the efflorescence of gypsum for brick masonry is evaluated. These methods have proven their reliability and lead to the conclusion that salt tests should be designed for specific objectives....

Suppression of Raman electron spin relaxation of radicals in crystals. Comparison of Cu2+ and free radical relaxation in triglycine sulfate and Tutton salt single crystals.

Science.gov (United States)

Hoffmann, S K; Goslar, J; Lijewski, S

2011-08-31

Electron spin-lattice relaxation was measured by the electron spin echo method in a broad temperature range above 4.2 K for Cu(2+) ions and free radicals produced by ionizing radiation in triglycine sulfate (TGS) and Tutton salt (NH4)(2)Zn(SO4)2 ⋅ 6H2O crystals. Localization of the paramagnetic centres in the crystal unit cells was determined from continuous wave electron paramagnetic resonance spectra. Various spin relaxation processes and mechanisms are outlined. Cu(2+) ions relax fast via two-phonon Raman processes in both crystals involving the whole phonon spectrum of the host lattice. This relaxation is slightly slower for TGS where Cu(2+) ions are in the interstitial position. The ordinary Raman processes do not contribute to the radical relaxation which relaxes via the local phonon mode. The local mode lies within the acoustic phonon band for radicals in TGS but within the optical phonon range in (NH4)(2)Zn(SO4)2 ⋅ 6H2O. In the latter the cross-relaxation was considered. A lack of phonons around the radical molecules suggested a local crystal amorphisation produced by x- or γ-rays.

Effect of mixed-in crystallization inhibitor on resistance of lime-cement mortar against NaCI

NARCIS (Netherlands)

Lubelli, B.A.; Nijland, T.G.; Hees, R.P.J. van; Hacquebord, A.

2010-01-01

Salt crystallization is a common cause of damage to porous building materials. Recent research has shown that some chemical compounds may inhibit salt crystallization or alter the mode of crystallization, thus limiting salt damage development, provided that the inhibitor was introduced prior to salt

separation of strontium and cesium from ternary and quaternary lithium chloride-potassium chloride salts via melt crystallization

Directory of Open Access Journals (Sweden)

Ammon N. Williams

2015-12-01

Full Text Available Separation of cesium chloride (CsCl and strontium chloride (SrCl2 from the lithium chloride-potassium chloride (LiCl-KCl salt was studied using a melt crystallization process similar to the reverse vertical Bridgeman growth technique. A ternary SrCl2-LiCl-KCl salt was explored at similar growth rates (1.8–5 mm/h and compared with CsCl ternary results to identify similarities. Quaternary experiments were also conducted and compared with the ternary cases to identify trends and possible limitations to the separations process. In the ternary case, as much as 68% of the total salt could be recycled per batch process. In the quaternary experiments, separation of Cs and Sr was nearly identical at the slower rates; however, as the growth rate increased, SrCl2 separated more easily than CsCl. The quaternary results show less separation and rate dependence than in both ternary cases. As an estimated result, only 51% of the total salt could be recycled per batch. Furthermore, two models have been explored to further understand the growth process and separation. A comparison of the experimental and modeling results reveals that the nonmixed model fits reasonably well with the ternary and quaternary data sets. A dimensional analysis was performed and a correlation was identified to semipredict the segregation coefficient.

Separation of strontium and cesium from ternary and quaternary lithium chloride-potassium chloride salts via melt crystallization

Energy Technology Data Exchange (ETDEWEB)

Williams, Ammon n.; Pack, Michael [Dept. of Mechanical and Nuclear Engineering, Virginia Commonwealth University, Richmond (United States); Phongikaroon, Spathorn [Dept. of Chemical and Materials Engineering and Nuclear Engineering Program, University of Idaho, Idaho Falls (United States)

2015-12-15

Separation of cesium chloride (CsCl) and strontium chloride (SrCl{sub 2}) from the lithium chloride-potassium chloride (LiCl-KCl) salt was studied using a melt crystallization process similar to the reverse vertical Bridgeman growth technique. A ternary SrCl2-LiCl-KCl salt was explored at similar growth rates (1.8-5 mm/h) and compared with CsCl ternary results to identify similarities. Quaternary experiments were also conducted and compared with the ternary cases to identify trends and possible limitations to the separations process. In the ternary case, as much as 68% of the total salt could be recycled per batch process. In the quaternary experiments, separation of Cs and Sr was nearly identical at the slower rates; however, as the growth rate increased, SrCl{sub 2} separated more easily than CsCl. The quaternary results show less separation and rate dependence than in both ternary cases. As an estimated result, only 51% of the total salt could be recycled per batch. Furthermore, two models have been explored to further understand the growth process and separation. A comparison of the experimental and modeling results reveals that the nonmixed model fits reasonably well with the ternary and quaternary data sets. A dimensional analysis was performed and a correlation was identified to semipredict the segregation coefficient.

Thermochemical study of some inorganic and organic salts of cobalt, nickel and copper

International Nuclear Information System (INIS)

Le Van, My

1968-01-01

Differential enthalpy analysis has been carried out on a certain number of inorganic (halides, halide oxy-acid salts, nitrates and sulfates) and organic (alkanoates, and dicarboxylates) of cobalt, nickel and copper using a Tian-Calvet high-temperature microcalorimeter. Other investigational methods such as thermo-crystallography, thermogravimetry, spectroscopy and gas-phase chromatography have been used to complete this work. An intrinsic study of the microcalorimeter covering thermal leakage, the sensitivity and the aging of the batteries, the deviation of the experimental zero, has been carried out. A satisfactory experimental device has been developed which corresponds to optimum conditions of analysis. We have shown which are the most important factors affecting differential thermal analysis and have detected certain phenomena; we have also demonstrated that intermediate hydrates exist and shown the possibilities of thermal recrystallization. Various enthalpies of transformation have been evaluated. The various possible reaction mechanisms are discussed. The normal formation enthalpies of several series of alkanoates and dicarboxylates have been measured. A graphical method has been devised for evaluating the kinetic parameters of heterogeneous dissociations from the thermograms obtained. Finally, we have developed a simple method for estimating the normal formation enthalpies of carboxylates and oxy-acid salts, both anhydrous and hydrated. The agreement with available experimental data is satisfactory. (author) [fr

Molten Salt-Based Growth of Bulk GaN and InN for Substrates

Energy Technology Data Exchange (ETDEWEB)

Waldrip, Karen Elizabeth [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Power Sources Technology Dept.; Tsao, Jeffrey Yeenien [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Energy Sciences Dept.; Kerley, Thomas M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Advanced Materials Sciences Dept.

2006-09-01

An atmospheric pressure approach to growth of bulk group III-nitrides is outlined. Native III-nitride substrates for optoelectronic and high power, high frequency electronics are desirable to enhance performance and reliability of these devices; currently, these materials are available in research quantities only for GaN, and are unavailable in the case of InN. The thermodynamics and kinetics of the reactions associated with traditional crystal growth techniques place these activities on the extreme edges of experimental physics. The technique described herein relies on the production of the nitride precursor (N^3-) by chemical and/or electrochemical methods in a molten halide salt. This nitride ion is then reacted with group III metals in such a manner as to form the bulk nitride material. The work performed during the period of funding (July 2004-September 2005) focused on the initial measurement of the solubility of GaN in molten LiCl as a function of temperature, the construction of electrochemical cells, the modification of a commercial glove box (required for handling very hygroscopic LiCl), and on securing intellectual property for the technique.

Thermodynamic origin of instability in hybrid halide perovskites

Science.gov (United States)

Tenuta, E.; Zheng, C.; Rubel, O.

2016-11-01

Degradation of hybrid halide perovskites under the influence of environmental factors impairs future prospects of using these materials as absorbers in solar cells. First principle calculations can be used as a guideline in search of new materials, provided we can rely on their predictive capabilities. We show that the instability of perovskites can be captured using ab initio total energy calculations for reactants and products augmented with additional thermodynamic data to account for finite temperature effects. Calculations suggest that the instability of CH3NH3PbI3 in moist environment is linked to the aqueous solubility of the CH3NH3I salt, thus making other perovskite materials with soluble decomposition products prone to degradation. Properties of NH3OHPbI3, NH3NH2PbI3, PH4PbI3, SbH4PbI3, CsPbBr3, and a new hypothetical SF3PbI3 perovskite are studied in the search for alternative solar cell absorber materials with enhanced chemical stability.

Comparison of a rational vs. high throughput approach for rapid salt screening and selection.

Science.gov (United States)

Collman, Benjamin M; Miller, Jonathan M; Seadeek, Christopher; Stambek, Julie A; Blackburn, Anthony C

2013-01-01

In recent years, high throughput (HT) screening has become the most widely used approach for early phase salt screening and selection in a drug discovery/development setting. The purpose of this study was to compare a rational approach for salt screening and selection to those results previously generated using a HT approach. The rational approach involved a much smaller number of initial trials (one salt synthesis attempt per counterion) that were selected based on a few strategic solubility determinations of the free form combined with a theoretical analysis of the ideal solvent solubility conditions for salt formation. Salt screening results for sertraline, tamoxifen, and trazodone using the rational approach were compared to those previously generated by HT screening. The rational approach produced similar results to HT screening, including identification of the commercially chosen salt forms, but with a fraction of the crystallization attempts. Moreover, the rational approach provided enough solid from the very initial crystallization of a salt for more thorough and reliable solid-state characterization and thus rapid decision-making. The crystallization techniques used in the rational approach mimic larger-scale process crystallization, allowing smoother technical transfer of the selected salt to the process chemist.

Protonation of inorganic 5-Fluorocytosine salts

Science.gov (United States)

Souza, Matheus S.; da Silva, Cecília C. P.; Almeida, Leonardo R.; Diniz, Luan F.; Andrade, Marcelo B.; Ellena, Javier

2018-06-01

5-Fluorocytosine (5-FC) has been widely used for the treatment of fungal infections and recently was found to exert an extraordinary antineoplastic activity in gene directed prodrug therapy. However, despite of its intense use, 5-FC exhibits tabletability issues due its physical instability in humid environments, leading to transition from the anhydrous to monohydrate phase. By considering that salt formation is an interesting strategy to overcome this problem, in this paper crystal engineering approach was applied to the supramolecular synthesis of new 5-FC salts with sulfuric, hydrobromic and methanesulfonic inorganic acids. A total of four structures were obtained, namely 5-FC sulfate monohydrate (1:1:1), 5-FC hydrogen sulfate (1:1), 5-FC mesylate (1:1) and 5-FC hydrobromide (1:1), the last one being a polymorphic form of a structure already reported in the literature. These novel salts were structurally characterized by single crystal X-ray diffraction and its supramolecular organization were analyses by Hirshfeld surface analysis. The vibrational behavior was evaluated by Raman spectroscopy and it was found to be consistent with the crystal structures.

The coacervation of aqueous solutions of tetraalkylammonium halides

International Nuclear Information System (INIS)

Mugnier de Trobriand, Anne.

1979-09-01

The coacervation of aqueous solutions of tatraalkylammonium halides in the presence of not of inorganic halides and acids has been studied, considering thermodynamic and spectroscopic aspects. The importance of dispersion forces as well as forces resulting from hydrophobic hydration has been assessed. The analogy between these systems and anionic ion exchange resins has been shown especially for Uranium VI extraction [fr

Catalytic effect of halide additives ball milled with magnesium hydride

Energy Technology Data Exchange (ETDEWEB)

Malka, I.E.; Bystrzycki, J. [Department of Advanced Materials and Technologies, Military University of Technology, Kaliskiego 2, 00-908 Warsaw (Poland); Czujko, T. [Department of Advanced Materials and Technologies, Military University of Technology, Kaliskiego 2, 00-908 Warsaw (Poland); CanmetENERGY, Hydrogen Fuel Cells and Transportation Energy, Natural Resources (Canada)

2010-02-15

The influence of various halide additives milled with magnesium hydride (MgH{sub 2}) on its decomposition temperature was studied. The optimum amount of halide additive and milling conditions were evaluated. The MgH{sub 2} decomposition temperature and energy of activation reduction were measured by temperature programmed desorption (TPD) and differential scanning calorimetry (DSC). The difference in catalytic efficiency between chlorides and fluorides of the various metals studied is presented. The effects of oxidation state, valence and position in the periodic table for selected halides on MgH{sub 2} decomposition temperature were also studied. The best catalysts, from the halides studied, for magnesium hydride decomposition were ZrF{sub 4}, TaF{sub 5}, NbF{sub 5}, VCl{sub 3} and TiCl{sub 3}. (author)

Atomic diffusion and point defects in crystals. Final report. Progress report, April 1, 1956--August 31, 1972

International Nuclear Information System (INIS)

Slifkin, L.M.

1972-01-01

Studies were made to elucidate the fundamental mechanisms of point defect transport in simple metals and in crystals of the silver halides. Experiments performed include: (a) effect of composition on diffusion in Ag-Au alloys and Ag-Cd alloys; (b) effect of a vacancy flux on diffusion; (c) diffusion of solutes in aluminum and its dilute alloys; (d) dislocation effects in Cu 3 Au; (e) role of electronic structure and ionic radius in diffusion of cations in AgCl; (f) effects of ionic radius on halide impurity ion diffusion in AgCl and AgBr; (g) production of excess point defects in AgCl by deformation and by quenching; (h) the kinetics of the pinning of dislocations by point defects in AgBr crystals. (auth)

Physical principles and efficiency of salt extraction by poulticing

NARCIS (Netherlands)

Pel, L.; Sawdy - Heritage, A.M.; Voronina, V.

2010-01-01

The crystallization of soluble salts plays a significant role in the deterioration of porous cultural property. A common response to salt damage problems is to undertake treatments aimed at reducing the salt content of the affected object, most typically through the application of poultices. The

CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

Directory of Open Access Journals (Sweden)

Campbell F. Mackenzie

2017-09-01

Full Text Available The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.

Alkali metal and alkali earth metal gadolinium halide scintillators

Science.gov (United States)

Bourret-Courchesne, Edith; Derenzo, Stephen E.; Parms, Shameka; Porter-Chapman, Yetta D.; Wiggins, Latoria K.

2016-08-02

The present invention provides for a composition comprising an inorganic scintillator comprising a gadolinium halide, optionally cerium-doped, having the formula A.sub.nGdX.sub.m:Ce; wherein A is nothing, an alkali metal, such as Li or Na, or an alkali earth metal, such as Ba; X is F, Br, Cl, or I; n is an integer from 1 to 2; m is an integer from 4 to 7; and the molar percent of cerium is 0% to 100%. The gadolinium halides or alkali earth metal gadolinium halides are scintillators and produce a bright luminescence upon irradiation by a suitable radiation.

A Thermodynamic Model for the Fuel of a Molten Salt Actinide Burner

Energy Technology Data Exchange (ETDEWEB)

Benes, Ondrej [Institute of Chemical Technology, Technicka 5, 16603 Prague (Czech Republic); European Commission - Joint Research Centre - Institute for Transuranium Elements, P.O. BOX 2340, 76125 Karlsruhe (Germany)

2008-07-01

In this study the importance of the thermodynamic description of a multi-component system when optimizing the fuel choice for a molten salt reactor is demonstrated. It is shown on the MF-PuF{sub 3} (M=Li,Na,K,Rb) system, one of the fuel alternatives, how properties such as vapour pressure or the solubility of the actinides in the alkali halide matrix can be obtained. Moreover it is shown that much bigger PuF{sub 3} solubility is achieved in the matrix containing only alkali halides than in a matrix that contains some concentrations of BeF{sub 2}. In order to obtain full thermodynamic description of the MF-PuF{sub 3} (M=Li,Na,K,Rb,Cs) system all the binary phase diagrams must be assessed. This is done according to the CALPHAD method including the critical review of all available data followed by an interactive optimization of the phase diagram to achieve the best possible agreement between the measurement and the calculation. A novel approach of obtaining the excess enthalpies of the (Rb,Cs)F solid solution by Ab initio has been used and the results are compared to the experimentally determined phase diagram measured in this study as well. For the measurement of the phase diagrams of the volatile fluoride salts special encapsulation technique has been developed. (authors)

A new fundamental hydrogen defect in alkali halides

International Nuclear Information System (INIS)

Morato, S.P.; Luety, F.

1978-01-01

Atom hydrogen in neutral (H 0 ) and negative (H - ) form on substitutional and interstitial lattice sites gives rise to well characterized model defects in alkali-halides (U,U 1 ,U 2 ,U 3 centers), which have been extensively investigated in the past. When studying the photo-decomposition of OH - defects, a new configuration of atomic charged hidrogen was discovered, which can be produced in large quantities in the crystal and is apparently not connected to any other impurity. This new hidrogen defect does not show any pronounced electronic absorption, but displays a single sharp local mode band (at 1114cm -1 in KCl) with a perfect isotope shift. The defect can be produced by various UV or X-ray techniques in crystais doped with OH - , Sh - or H - defects. A detailed study of its formation kinetics at low temperature shows that it is primarily formed by the reaction of a mobile CI 2 - crowdion (H-center) with hidrogen defects [pt

Silver nanoparticles from silver halide photography to plasmonics

CERN Document Server

Tani, Tadaaki

2015-01-01

This book provides systematic knowledge and ideas on nanoparticles of Ag and related materials. While Ag and metal nanoparticles are essential for plasmonics, silver halide (AgX) photography relies to a great extent on nanoparticles of Ag and AgX which have the same crystal structure and have been studied extensively for many years. This book has been written to combine the knowledge of nanoparticles of Ag and related materials in plasmonics and AgX photography in order to provide new ideas for metal nanoparticles in plasmonics. Chapters 1–3 of this book describe the structure and formation of nanoparticles of Ag and related materials. Systematic descriptions of the structure and preparation of Ag, Au, and noble-metal nanoparticles for plasmonics are followed by and related to those of nanoparticles of Ag and AgX in AgX photography. Knowledge of the structure and preparation of Ag and AgX nanoparticles in photography covers nanoparticles with widely varying sizes, shapes, and structures, and formation proce...

Salt extraction by poulticing : an NMR study

NARCIS (Netherlands)

Voronina, V.

2011-01-01

The crystallization of salts is widely recognized as one of the most significant causes of damage to many cultural objects consisting of porous materials, such as monuments, sculptures, historic buildings, wall paintings, etc. A common response to salt damage problems are treatments aimed at

Methyl halide emissions from greenhouse-grown mangroves

Science.gov (United States)

Manley, Steven L.; Wang, Nun-Yii; Walser, Maggie L.; Cicerone, Ralph J.

2007-01-01

Two mangrove species, Avicennia germinans and Rhizophora mangle, were greenhouse grown for nearly 1.5 years from saplings. A single individual of each species was monitored for the emission of methyl halides from aerial tissue. During the first 240 days, salinity was incrementally increased with the addition of seawater, and was maintained between 18 and 28‰ for the duration of the study. Exponential growth occurred after 180 days. Methyl halide emissions normalized to leaf area were measured throughout the study and varied dramatically. Emission rates normalized to land area (mg m-2 y-1), assuming a LAI = 5, yielded 82 and 29 for CH3Cl, 10 and 1.6 for CH3Br, and 26 and 11 for CH3I, for A. germinans and R. mangle, respectively. From these preliminary determinations, only CH3I emissions emerge as being of possible global atmospheric significance. This study emphasizes the need for field studies of methyl halide emissions from mangrove forests.

Complexes in polyvalent metal - Alkali halide melts

International Nuclear Information System (INIS)

Akdeniz, Z.; Tosi, M.P.

1991-03-01

Experimental evidence is available in the literature on the local coordination of divalent and trivalent metal ions by halogens in some 140 liquid mixtures of their halides with alkali halides. After brief reference to classification criteria for main types of local coordination, we focus on statistical mechanical models that we are developing for Al-alkali halide mixtures. Specifically, we discuss theoretically the equilibrium between (AlF 6 ) 3- and (AlF 4 ) - complexes in mixtures of AlF 3 and NaF as a function of composition in the NaF-rich region, the effect of the alkali counterion on this equilibrium, the possible role of (AlF 5 ) 2- as an intermediate species in molten cryolite, and the origin of the different complexing behaviours of Al-alkali fluorides and chlorides. We also present a theoretical scenario for processes of structure breaking and electron localization in molten cryolite under addition of sodium metal. (author). 26 refs, 2 tabs

Crystal structures of hydrates of simple inorganic salts. III. Water-rich aluminium halide hydrates: AlCl3 · 15H2O, AlBr3 · 15H2O, AlI3 · 15H2O, AlI3 · 17H2O and AlBr3 · 9H2O.

Science.gov (United States)

Schmidt, Horst; Hennings, Erik; Voigt, Wolfgang

2014-09-01

Water-rich aluminium halide hydrate structures are not known in the literature. The highest known water content per Al atom is nine for the perchlorate and fluoride. The nonahydrate of aluminium bromide, stable pentadecahydrates of aluminium chloride, bromide and iodide, and a metastable heptadecahydrate of the iodide have now been crystallized from low-temperature solutions. The structures of these hydrates were determined and are discussed in terms of the development of cation hydration spheres. The pentadecahydrate of the chloride and bromide are isostructural. In AlI(3) · 15H2O, half of the Al(3+) cations are surrounded by two complete hydration spheres, with six H2O in the primary and 12 in the secondary. For the heptadecahydrate of aluminium iodide, this hydration was found for every Al(3+).

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

Science.gov (United States)

Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

1986-01-01

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

Lamp-Ballast Compatibility Index for Efficient Ceramic Metal Halide Lamp Operation

OpenAIRE

Sourish Chatterjee

2013-01-01

Development of energy efficient products and exploration of energy saving potential are major challenges for present day’s technology. Ceramic Metal Halide lamp is the latest improved version of metal halide lamp that finds its wide applications in indoor commercial lighting especially in retail shop lighting. This lamp shows better performance in terms of higher lumen per watt and colour constancy in comparison to conventional metal halide lamp. The inherent negative incremental impedance of...

PROCESSING OF URANIUM-METAL-CONTAINING FUEL ELEMENTS

Science.gov (United States)

Moore, R.H.

1962-10-01

A process is given for recovering uranium from neutronbombarded uranium- aluminum alloys. The alloy is dissolved in an aluminum halide--alkali metal halide mixture in which the halide is a mixture of chloride and bromide, the aluminum halide is present in about stoichiometric quantity as to uranium and fission products and the alkali metal halide in a predominant quantity; the uranium- and electropositive fission-products-containing salt phase is separated from the electronegative-containing metal phase; more aluminum halide is added to the salt phase to obtain equimolarity as to the alkali metal halide; adding an excess of aluminum metal whereby uranium metal is formed and alloyed with the excess aluminum; and separating the uranium-aluminum alloy from the fission- productscontaining salt phase. (AEC)

White-Light Emission from Layered Halide Perovskites.

Science.gov (United States)

Smith, Matthew D; Karunadasa, Hemamala I

2018-03-20

exciton couples strongly to the lattice, creating transient elastic lattice distortions that can be viewed as "excited-state defects". These deformations stabilize the exciton affording a broad emission with a large Stokes shift. Although material defects very likely contribute to the emission width, our mechanistic studies suggest that the emission mostly arises from the bulk material. Ultrafast spectroscopic measurements support self-trapping, with new, transient, electronic states appearing upon photoexcitation. Importantly, the broad emission appears common to layered Pb-Br and Pb-Cl perovskites, albeit with a strong temperature dependence. Although the emission is attributed to light-induced defects, it still reflects changes in the crystal structure. We find that greater out-of-plane octahedral tilting increases the propensity for the broad emission, enabling synthetic control over the broad emission. Many of these perovskites have color rendering abilities that exceed commercial requirements and mixing halides affords both "warm" and "cold" white light. The most efficient white-light-emitting perovskite has a quantum efficiency of 9%. Improving this value will make these phosphors attractive for solid-state lighting, particularly as large-area coatings that can be deposited inexpensively. The emission mechanism can also be extended to other low-dimensional systems. We hope this Account aids in expanding the phase space of white-light emitters and controlling their exciton dynamics by the synthetic, spectroscopic, theoretical, and engineering communities.

Miscellaneous Lasing Actions in Organo-Lead Halide Perovskite Films.

Science.gov (United States)

Duan, Zonghui; Wang, Shuai; Yi, Ningbo; Gu, Zhiyuan; Gao, Yisheng; Song, Qinghai; Xiao, Shumin

2017-06-21

Lasing actions in organo-lead halide perovskite films have been heavily studied in the past few years. However, due to the disordered nature of synthesized perovskite films, the lasing actions are usually understood as random lasers that are formed by multiple scattering. Herein, we demonstrate the miscellaneous lasing actions in organo-lead halide perovskite films. In addition to the random lasers, we show that a single or a few perovskite microparticles can generate laser emissions with their internal resonances instead of multiple scattering among them. We experimentally observed and numerically confirmed whispering gallery (WG)-like microlasers in polygon shaped and other deformed microparticles. Meanwhile, owing to the nature of total internal reflection and the novel shape of the nanoparticle, the size of the perovskite WG laser can be significantly decreased to a few hundred nanometers. Thus, wavelength-scale lead halide perovskite lasers were realized for the first time. All of these laser behaviors are complementary to typical random lasers in perovskite film and will help the understanding of lasing actions in complex lead halide perovskite systems.

Synthesis, crystal structure, physicochemical properties of hydrogen bonded supramolecular assembly of N,N-diethylanilinium-3, 5-dinitrosalicylate crystal

Science.gov (United States)

Rajkumar, M.; Chandramohan, A.

2017-12-01

An organic salt, N,N-diethylanilinium 3,5-dinitrosalicylate was synthesized and single crystals grown by employing the slow solvent evaporation solution growth technique in methanol-acetone (1:1) mixture. The electronic transitions of the salt crystal were studied by UV-Visible spectrum. The optical transmittance window and lower wavelength cut-off of grown crystal have been identified by UV-Vis-NIR studies. The FT-IR spectrum was recorded to confirm the presence of various functional groups in the grown crystal. 1H and 13C NMR spectrum were recorded to establish the molecular structure of the title crystal. Single crystal X-ray diffraction data indicated that the crystal belongs to monoclinic crystal system with P21/n space group. The thermal stability of the crystal was established by TG/DTA studies. The mechanical properties of the grown crystal were studied by Vickers' microhardness technique. The dielectric studies indicated that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures.

TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides

International Nuclear Information System (INIS)

Sawicka, Marlena; Storoniak, Piotr; Skurski, Piotr; Blazejowski, Jerzy; Rak, Janusz

2006-01-01

The thermal decomposition of quaternary methylammonium halides was studied using thermogravimetry coupled to FTIR (TG-FTIR) and differential scanning calorimetry (DSC) as well as the DFT, MP2 and G2 quantum chemical methods. There is almost perfect agreement between the experimental IR spectra and those predicted at the B3LYP/6-311G(d,p) level: this has demonstrated for the first time that an equimolar mixture of trimethylamine and a methyl halide is produced as a result of decomposition. The experimental enthalpies of dissociation are 153.4, 171.2, and 186.7 kJ/mol for chloride, bromide and iodide, respectively, values that correlate well with the calculated enthalpies of dissociation based on crystal lattice energies and quantum chemical thermodynamic barriers. The experimental activation barriers estimated from the least-squares fit of the F1 kinetic model (first-order process) to thermogravimetric traces - 283, 244 and 204 kJ/mol for chloride, bromide and iodide, respectively - agree very well with theoretically calculated values. The theoretical approach assumed in this work has been shown capable of predicting the relevant characteristics of the thermal decomposition of solids with experimental accuracy

single crystal growth, x-ray structure analysis, optical band gap

African Journals Online (AJOL)

2015-09-01

Sep 1, 2015 ... Hg...Hgand Cl...Cl interactions are stabilizing the structures in 3D pattern. UV-vis absorption spectra illustrate the change in opticalband gap from 3.01eVto 3.42eV on replacing the metal halide group.Raman and Hyper-Raman tensors calculations were performed based on single crystal X-ray data and the ...

Degradation of Polypropylene Membranes Applied in Membrane Distillation Crystallizer

Directory of Open Access Journals (Sweden)

Marek Gryta

2016-03-01

Full Text Available The studies on the resistance to degradation of capillary polypropylene membranes assembled in a membrane crystallizer were performed. The supersaturation state of salt was achieved by evaporation of water from the NaCl saturated solutions using membrane distillation process. A high feed temperature (363 K was used in order to enhance the degradation effects and to shorten the test times. Salt crystallization was carried out by the application of batch or fluidized bed crystallizer. A significant membrane scaling was observed regardless of the method of realized crystallization. The SEM-EDS, DSC, and FTIR methods were used for investigations of polypropylene degradation. The salt crystallization onto the membrane surface accelerated polypropylene degradation. Due to a polymer degradation, the presence of carbonyl groups on the membranes’ surface was identified. Besides the changes in the chemical structure a significant mechanical damage of the membranes, mainly caused by the internal scaling, was also found. As a result, the membranes were severely damaged after 150 h of process operation. A high level of salt rejection was maintained despite damage to the external membrane surface.

New halides of neodymium and their crystal structures

International Nuclear Information System (INIS)

Loechner, U.

1980-01-01

The crystal structures of the peritectic phases NdClsub(2.27) (t-phase) and NdClsub(2.37) (rh-phase) were determined. The structure of the rh-phase was solved, from the t-phase only the elementary cell could be determined because no single crystals of sufficient quality were obtained. Jutting out feature of the rh-phase which has to be formulated as Nd 14 Cl 32 O is a polyeder cluster of 6 quadratic antiprisms the inner cubo octahedric cavity of which is occupied by an oxygen atom. The linkage of these polyeder cluster ensues only under each other along the triple axis of the rhomboedric system over 3 upper and 3 lower common borders each. Therewith for the first time a superlattice of the fluorite-type was found in which this unit exclusively occurs. The type of linkage of polyeder clusters causes the occurrence of an exceptional polyeder around the twovalent Nd ions which can be looked at as a zwitter polyeder of icosahedron and cube and therefore coordinates tenfold the twovalent neodymium. The strict order of chemically and crystallografically clearly differentiated cations is expressed by a hexagonal-rhomboedric superstructure of the fluorite-aristotyp with a doubled c-axis. The phase diagram of the system Nd-NdBr 3 was determined and a structure proposition was worked out for the first Vernier phase in there with n=4 of the series Lnsub(n)Xsub(2n+1). (SPI)

Non-hydrolytic metal oxide films for perovskite halide overcoating and stabilization

Science.gov (United States)

Martinson, Alex B.; Kim, In Soo

2017-09-26

A method of protecting a perovskite halide film from moisture and temperature includes positioning the perovskite halide film in a chamber. The chamber is maintained at a temperature of less than 200 degrees Celsius. An organo-metal compound is inserted into the chamber. A non-hydrolytic oxygen source is subsequently inserted into the chamber. The inserting of the organo-metal compound and subsequent inserting of the non-hydrolytic oxygen source into the chamber is repeated for a predetermined number of cycles. The non-hydrolytic oxygen source and the organo-metal compound interact in the chamber to deposit a non-hydrolytic metal oxide film on perovskite halide film. The non-hydrolytic metal oxide film protects the perovskite halide film from relative humidity of greater than 35% and a temperature of greater than 150 degrees Celsius, respectively.

Methyl halide emission estimates from domestic biomass burning in Africa

Science.gov (United States)

Mead, M. I.; Khan, M. A. H.; White, I. R.; Nickless, G.; Shallcross, D. E.

Inventories of methyl halide emissions from domestic burning of biomass in Africa, from 1950 to the present day and projected to 2030, have been constructed. By combining emission factors from Andreae and Merlet [2001. Emission of trace gases and aerosols from biomass burning. Global Biogeochemical Cycles 15, 955-966], the biomass burning estimates from Yevich and Logan [2003. An assessment of biofuel use and burning of agricultural waste in the developing world. Global Biogeochemical Cycles 17(4), 1095, doi:10.1029/2002GB001952] and the population data from the UN population division, the emission of methyl halides from domestic biomass usage in Africa has been estimated. Data from this study suggest that methyl halide emissions from domestic biomass burning have increased by a factor of 4-5 from 1950 to 2005 and based on the expected population growth could double over the next 25 years. This estimated change has a non-negligible impact on the atmospheric budgets of methyl halides.

Extended Abstracts. International Symposium on Halide Glasses (2nd), Rensselaer Polytechnic Institute, Troy, New York, USA, 2-5 August 1983.

Science.gov (United States)

1983-08-02

Malibu, CA 90265 Phone: 0742 78555 Phone: (213)456-6411 William A. Sibley Herbert B. Rosenstock Physics Dept. Naval Research Laboratory Oklahoma State...INFRARED SPECTRA OF BaF2 CRYSTALS 43 THREE LOSS MECHANISMS IN HALIDE GLASS FIBERS Herbert B. Rosenstock* Naval Research Laboratory Washington, DC 20375 As...Banerjee, H.S. Lipson, G. Fonteneau, J. Lucas, C.T. Moynihan, Appl. Optics 2L, 971 (1982). 3. D. Gloge, A.J. Marcatili, D. Marcuse , S.D. Personick, Ch. 4

Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

KAUST Repository

Bakr, Osman M.

2017-03-02

Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making organometallic halide perovskite monocrystalline film, and the like.

Study on effective modifiers for damaging salts in mortar

NARCIS (Netherlands)

Granneman, S.J.C.; Ruiz-Agudo, E.; Lubelli, B.A.; Hees, R.P.J. van; Rodgriguez-Navarro

2014-01-01

The use of crystallization modifiers for the prevention or mitigation of salt crystallization damage has recently received a lot of research interest in the field of building conservation. However, the use of crystallization modifiers mixed in a lime-based mortar, is still a very new field of

Crystal structure of (2R-1-[(methylsulfonyloxy]propan-2-aminium chloride: a chiral molecular salt

Directory of Open Access Journals (Sweden)

H. R. Rajegowda

2015-10-01

Full Text Available In the title chiral molecular salt, C4H12NO3S+·Cl−, the cation is protonated at the N atom, producing [RNH3]+, where R is CH3SO2OCH2C(HCH3. The N atom in the cation is sp3-hybridized. In the crystal, cations and anions are connected by strong N—H...Cl hydrogen bonds to generate edge-shared 12-membered rings of the form {...Cl...HNH}3. This pattern of hydrogen bonding gives rise to zigzag supramolecular layers in the ab plane. The layers are connected into a three-dimensional architecture by C—H...O hydrogen bonds. The structure was refined as an inversion twin.

Local fields in ionic crystals

International Nuclear Information System (INIS)

Claro, F.

1981-08-01

Local fields arising from the electronic distortion in perfect ionic crystals are described in terms of multipolar excitations. Field factors for the alkali halides and chalcogenide ions are found to differ significantly from the Lorentz value of 4π/3, the correction size following an exponential dependence on the difference in ionic radii. Local fields are only slightly modified by these corrections however, and together with the Clausius-Mossotti relation may be regarded as accurate to within 2% if the Lorentz value is adopted. (author)

Definition of a high intensity metal halide discharge reference lamp

NARCIS (Netherlands)

Stoffels, W.W.; Baede, A.H.F.M.; Mullen, van der J.J.A.M.; Haverlag, M.; Zissis, G.

2006-01-01

The design of a ref. metal halide discharge lamp is presented. This lamp is meant as a common study object for researchers working on metal halide discharge lamps, who by using the same design will be able to compare results between research groups, diagnostic techniques and numerical models. The

Unraveling halide hydration: A high dilution approach.

Science.gov (United States)

Migliorati, Valentina; Sessa, Francesco; Aquilanti, Giuliana; D'Angelo, Paola

2014-07-28

The hydration properties of halide aqua ions have been investigated combining classical Molecular Dynamics (MD) with Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. Three halide-water interaction potentials recently developed [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)], along with three plausible choices for the value of the absolute hydration free energy of the proton (ΔG [minus sign in circle symbol]hyd[H+]), have been checked for their capability to properly describe the structural properties of halide aqueous solutions, by comparing the MD structural results with EXAFS experimental data. A very good agreement between theory and experiment has been obtained with one parameter set, namely LE, thus strengthening preliminary evidences for a ΔG [minus sign in circle symbol]hyd[H] value of -1100 kJ mol(-1) [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)]. The Cl(-), Br(-), and I(-) ions have been found to form an unstructured and disordered first hydration shell in aqueous solution, with a broad distribution of instantaneous coordination numbers. Conversely, the F(-) ion shows more ordered and defined first solvation shell, with only two statistically relevant coordination geometries (six and sevenfold complexes). Our thorough investigation on the effect of halide ions on the microscopic structure of water highlights that the perturbation induced by the Cl(-), Br(-), and I(-) ions does not extend beyond the ion first hydration shell, and the structure of water in the F(-) second shell is also substantially unaffected by the ion.

Role of thermodynamic, kinetic and structural factors in the recrystallization behavior of amorphous erythromycin salts

Energy Technology Data Exchange (ETDEWEB)

Nanakwani, Kapil; Modi, Sameer R.; Kumar, Lokesh; Bansal, Arvind K., E-mail: akbansal@niper.ac.in

2014-04-01

Graphical abstract: - Highlights: • Crystallization kinetics of amorphous erythromycin salts was assessed. • Contribution of thermodynamic, kinetic and structural factors was evaluated. • Role of counterions on physical stability of amorphous salts was investigated. • Implications of the study: In rationalizing stabilization approach for amorphous form. - Abstract: Amorphous form has become an important drug delivery strategy for poorly water soluble drugs. However, amorphous form has inherent physical instability due to its tendency to recrystallize to stable crystalline form. In the present study, amorphous forms of erythromycin free base (ED) and its salts namely, stearate (ES), phosphate (EP) and thiocyanate (ET) were generated by in situ melt quenching and evaluated for their crystallization tendency. Salts were characterized for kinetic, thermodynamic and structural factors to understand crystallization behavior. Kinetics of crystallization followed the order as ES > EP > ET > ED. Fragility and molecular mobility does not completely explain these findings. However, configurational entropy (S{sub conf}), indicative of entropic barrier to crystallization, followed the order as ET > EP > ES > ED. Lower crystallization tendency of ED can be explained by its lower thermodynamic driving force for crystallization (H{sub conf}). This correlated well with different structural parameters for the counter ions.

Magnesium sulfate salts and historic building materials: experimental simulation of limestone flaking by relative humidity cycling and crystallization of salts

Directory of Open Access Journals (Sweden)

Pinchin, S.

2008-06-01

Full Text Available Magnesium sulfate salts often result from the combination of incompatible construction materials, such as stone or mortar with high magnesium content and sulfates from adjacent mortars or polluted air. When combined with a source of moisture, these materials react to form soluble salts, often leading to significant damage by flaking of the stone, as the magnesium sulfate responds to fluctuating environmental conditions. Several laboratory experiments were performed to reproduce surface flaking on different types of limestone from Spain and the UK to evaluate the effects of humidity cycling on the damage of stone by salt crystallization. The two salt solutions used for the experiments were a single salt of magnesium sulfate and a mixture of magnesium sulfate, calcium sulfate and sodium chloride, a typical salt mixture found in damaged stone at the site of Howden Minster (UK. A climate chamber with precise and programmable temperature and humidity control was used to test the hypothesis that salt damage in the stone can be readily caused by humidity fluctuations. Damage was monitored using Linear Variable Differential Transformer (LVDT, which measure transducers displacement by dimensional change on the order of microns. In addition, Ion Chromatography, Environmental Scanning Electron Microscopy with energy dispersive X-ray spectroscopy (ESEM-EDX and X-ray Diffraction analyses (XRD were also carried out to analyze salt behavior. Damage by flaking took place in two types of magnesian limestone cubes impregnated with the salt mixture, from Cadeby quarry and York Minster, apparently by deliquescent salts of low equilibrium relative humidity (RHeq, while the rest of the samples developed a salt crust over the surface, but no damage was observed in the stone. It is important to verify hypotheses developed from field observations with laboratory experiments. By combining both field and laboratory data, a clearer understanding the different mechanisms of

Crystallization and preliminary X-ray analysis of the haloalkane dehalogenase DatA from Agrobacterium tumefaciens C58

International Nuclear Information System (INIS)

Mase, Tomoko; Yabuki, Hideya; Okai, Masahiko; Ohtsuka, Jun; Imai, Fabiana Lica; Nagata, Yuji; Tanokura, Masaru

2012-01-01

The haloalkane dehalogenase DatA from A. tumefaciens C58 was expressed, purified and crystallized by the sitting-drop vapour-diffusion method. X-ray diffraction data were collected to 1.70 Å resolution. Haloalkane dehalogenases are enzymes that catalyze the hydrolytic reaction of a wide variety of haloalkyl substrates to form the corresponding alcohol and hydrogen halide products. DatA from Agrobacterium tumefaciens C58 is a haloalkane dehalogenase that has a unique pair of halide-binding residues, asparagine (Asn43) and tyrosine (Tyr109), instead of the asparagine and tryptophan that are conserved in other members of the subfamily. DatA was expressed in Escherichia coli, purified and crystallized using the sitting-drop vapour-diffusion method with a reservoir solution consisting of 0.1 M CHES pH 8.6, 1.0 M potassium sodium tartrate, 0.2 M lithium sulfate, 0.01 M barium chloride. X-ray diffraction data were collected to 1.70 Å resolution. The space group of the crystal was determined as the primitive tetragonal space group P422, with unit-cell parameters a = b = 123.7, c = 88.1 Å. The crystal contained two molecules in the asymmetric unit

78 FR 51463 - Energy Conservation Program: Energy Conservation Standards for Metal Halide Lamp Fixtures

Science.gov (United States)

2013-08-20

... merging the metal halide lamp fixture and the high-intensity discharge (HID) lamp rulemakings. This NOPR... Conservation Program: Energy Conservation Standards for Metal Halide Lamp Fixtures; Proposed Rule #0;#0;Federal...: Energy Conservation Standards for Metal Halide Lamp Fixtures AGENCY: Office of Energy Efficiency and...

Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

KAUST Repository

Falivene, Laura; Poater, Albert; Cazin, Catherine S J; Slugovc, Christian; Cavallo, Luigi

2013-01-01

A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. © 2013 The Royal Society of Chemistry.

Development of halide copper vapor laser (the characteristics of using Cul)

International Nuclear Information System (INIS)

Oouti, Kazumi; Wada, Yukio; Sasao, Nobuyuki

1990-01-01

We are developing halide copper vapor laser that is high efficiency and high reputation rate visible laser. Halide copper vapor laser uses halide copper of copper vapor source. It melts low temperature in comporison with metal copper, because laser tube structure is very simple and it can operate easy. This time, we experiment to use Cul for copper vapor source. We resulted maximum output energy 17.8 (W) and maximum efficiency 0.78 (%) when operate condition was reputation rate 30 (kHz), gas pressure 90 (Torr), charging voltage 13 (kV). (author)

Broadly tunable metal halide perovskites for solid-state light-emission applications

NARCIS (Netherlands)

Adjokatse, Sampson; Fang, Hong-Hua; Loi, Maria Antonietta

2017-01-01

The past two years have witnessed heightened interest in metal-halide perovskites as promising optoelectronic materials for solid-state light emitting applications beyond photovoltaics. Metal-halide perovskites are low-cost solution-processable materials with excellent intrinsic properties such as

Radiation damage studies on synthetic NaCl crystals and natural rock salt for waste disposal applications

International Nuclear Information System (INIS)

Klaffky, R.W.; Swyler, K.J.; Levy, P.W.

1979-01-01

Radiation damage studies are being made on synthetic NaCl and natural rock salt crystals from various localities, including potential repository sites. Measurements are being made with equipment for recording the radiation induced F-center and colloid particle absorption bands during irradiation with 1.5 MeV electrons at various temperatures. A technique has been developed to resolve the overlapping F-center and colloid bands. The resulting spectra and curves of absorption vs. dose provide information on colloid particle size and concentration, activation energies for processes occurring during colloid formation, and additional data suggesting that both strain and radiation induced dislocations contribute to the colloid formation process

Strong Carrier–Phonon Coupling in Lead Halide Perovskite Nanocrystals

Science.gov (United States)

2017-01-01

We highlight the importance of carrier–phonon coupling in inorganic lead halide perovskite nanocrystals. The low-temperature photoluminescence (PL) spectrum of CsPbBr3 has been investigated under a nonresonant and a nonstandard, quasi-resonant excitation scheme, and phonon replicas of the main PL band have been identified as due to the Fröhlich interaction. The energy of longitudinal optical (LO) phonons has been determined from the separation of the zero phonon band and phonon replicas. We reason that the observed LO phonon coupling can only be related to an orthorhombically distorted crystal structure of the perovskite nanocrystals. Additionally, the strength of carrier–phonon coupling has been characterized using the ratio between the intensities of the first phonon replica and the zero-phonon band. PL emission from localized versus delocalized carriers has been identified as the source of the observed discrepancies between the LO phonon energy and phonon coupling strength under quasi-resonant and nonresonant excitation conditions, respectively. PMID:29019652

Pressure-driven brine migration in a salt repository

International Nuclear Information System (INIS)

Hwang, Y.; Chambre, P.L.; Pigford, T.H.; Lee, W.W.L.

1989-01-01

The traditional view is that salt is the ideal rock for isolation of nuclear waste because it is ''dry'' and probably ''impermeable.'' The existence of salt through geologic time is prima facie evidence of such properties. Experiments and experience at potential salt sites for geologic repositories have indicated that while porosity and permeability of salt are low, the salt may be saturated with brine. If this hypothesis is correct, then it is possible to have brine flow due to pressure differences within the salt. If there is pressure-driven brine migration in salt repositories then it is paramount to know the magnitude of such flow because inward brine flow would affect the corrosion rate of nuclear waste containers and outward brine flow might affect radionuclide transport rates. Brine exists in natural salt as inclusions in salt crystals and in grain boundaries. Brine inclusions in crystals move to nearby grain boundaries when subjected to a temperature gradient, because of temperature-dependent solubility of salt. Brine in grain boundaries moves under the influence of a pressure gradient. When salt is mined to create a waste repository, brine from grain boundaries will migrate into the rooms, tunnels and boreholes because these cavities are at atmospheric pressure. After a heat-emitting waste package is emplaced and backfilled, the heat will impose a temperature gradient in the surrounding salt that will cause inclusions in the nearby salt to migrate to grain boundaries within a few years, adding to the brine that was already present in the grain boundaries. The formulation of brine movement with salt as a thermoelastic porous medium, in the context of the continuum theory of mixtures, has been described. In this report we show the mathematical details and discuss the results predicted by this analysis

Systemic analysis of thermodynamic properties of lanthanide halides

International Nuclear Information System (INIS)

Mirsaidov, U.; Badalov, A.; Marufi, V.K.

1992-01-01

System analysis of thermodynamic characteristics of lanthanide halides was carried out. A method making allowances for the influence of spin and orbital moments of momentum of the main states of lanthanide trivalent ions in their natural series was employed. Unknown in literature thermodynamic values were calculated and corrected for certain compounds. The character of lanthanide halide thermodynamic parameter change depending on ordinal number of the metals was ascertained. Pronouncement of tetrad-effect in series of compounds considered was pointed out

Zechstein salt Denmark. Vol. 1

International Nuclear Information System (INIS)

Lyngsie Jacobsen, F.; Soenderholm, M.; Springer, N.; Gutzon Larsen, J.; Lagoni, P.; Fabricius, J.

1984-01-01

The Salt Research Project EFP-81 has mainly been aiming upon an elucidation of the stratigraphy of the Danish Zechstein evaporites. Also an attempt to clarify the connection between the fabric and the strength of the strongly deformed domal rock salt is performed. The unravelling of the stratigraphy is carried out by means of renewed interpretations of new and old data from all the wells drilling in the Danish Permian basin in connection with a revaluation of the core descriptions. By means of trace elements analysis it is possible to some extent to distinguish between Zestein 1 and 2 ''grey salt''. A description of the transition zone between Zechstein 1 and 2 is carried out. New methods of fabric analyses are introduced and the strength measurements of the rock salt are treated statistically in connection with new defined rock salt parameters. An investigation of fluid inclusions in halite and quartz crystals from dome salt has resulted in the determination of salinity and chemical composition of the brines present in the salt. Temperatures and corresponding pressures during the evolution of the salt pillow and salt dome have been established. The dehydration conditions of natural carnallite in situ are clarified. (author)

Cerium doped lanthanum halides: fast scintillators for medical imaging

International Nuclear Information System (INIS)

Selles, O.

2006-12-01

This work is dedicated to two recently discovered scintillating crystals: cerium doped lanthanum halides (LaCl 3 :Ce 3+ and LaBr 3 :Ce 3+ ).These scintillators exhibit interesting properties for gamma detection, more particularly in the field of medical imaging: a short decay time, a high light yield and an excellent energy resolution. The strong hygroscopicity of these materials requires adapting the usual experimental methods for determining physico-chemical properties. Once determined, these can be used for the development of the industrial manufacturing process of the crystals. A proper comprehension of the scintillation mechanism and of the effect of defects within the material lead to new possible ways for optimizing the scintillator performance. Therefore, different techniques are used (EPR, radioluminescence, laser excitation, thermally stimulated luminescence). Alongside Ce 3+ ions, self-trapped excitons are involved in the scintillation mechanism. Their nature and their role are detailed. The knowledge of the different processes involved in the scintillation mechanism leads to the prediction of the effect of temperature and doping level on the performance of the scintillator. A mechanism is proposed to explain the thermally stimulated luminescence processes that cause slow components in the light emission and a loss of light yield. Eventually the study of afterglow reveals a charge transfer to deep traps involved in the high temperature thermally stimulated luminescence. (author)

Alcohol vapours sensor based on thin polyaniline salt film and quartz crystal microbalance.

Science.gov (United States)

Ayad, Mohamad M; Torad, Nagy L

2009-06-15

A sensor based on the quartz crystal microbalance (QCM) technique was developed for detection of a number of primary aliphatic alcohols such as ethanol, methanol, 1-propanol, and 2-propanol vapours. Detection was based on a sensitive and a thin film of polyaniline, emeraldine salt (ES), coated the QCM electrode. The frequency shifts (Delta f) of the QCM were increased due to the vapour absorption into the ES film. The values of Delta f were found to be linearly correlated with the concentrations of alcohols vapour in mg L(-1). The changes in frequency are due to the hydrophilic character of the ES and the electrostatic interaction as well as the type of the alcohol. The sensor shows a good reproducibility and reversibility. The diffusion and diffusion coefficient (D) of different alcohols vapour were determined. It was found that the sensor follows Fickian kinetics.

Theoretical problems associated with the use of acetic anhydride as a co-solvent for the non-aqueous titration of hydrohalides of organic bases and quaternary ammonium salts.

Science.gov (United States)

Völgyi, Gergely; Béni, Szabolcs; Takács-Novák, Krisztina; Görög, Sándor

2010-01-05

A potentiometric titration study of organic base hydrohalides and quaternary ammonium salts using perchloric acid as the titrant and a mixture of acetic anhydride and acetic acid as the solvent was carried out and the titration mixture was analysed by NMR in order to clarify the chemistry of the reactions involved. It was found that in contrast to the general belief the formation of acetyl halides and titratable free acetate ion does not take place prior to the titration but NMR spectra proved the formation of acetyl halides in the course of the titration. This observation and the fact that the shape of the titration curves depends on the nature of the hydrohaloic acid bound to the base or of the anion in the quaternary ammonium salts led to the conclusion that the titrating agent is acetyl perchlorate formed in situ during the titration. Equations of the reactions involved in the titration process are shown in the paper.

Polymer-Supported Cinchona Alkaloid-Derived Ammonium Salts as Recoverable Phase-Transfer Catalysts for the Asymmetric Synthesis of α-Amino Acids

Directory of Open Access Journals (Sweden)

Carmen Nájera

2004-04-01

Full Text Available Alkaloids such as cinchonidine, quinine and N-methylephedrine have been N-alkylated using polymeric benzyl halides or co-polymerized and then N-alkylated, thus affording a series of polymer-supported chiral ammonium salts which have been employed as phase-transfer catalysts in the asymmetric benzylation of an N-(diphenylmethyleneglycine ester. These new polymeric catalysts can be easily recovered by simple filtration after the reaction and reused. The best ee’s were achieved when Merrifield resin-anchored cinchonidinium ammonium salts were employed.

Electrochemistry of plutonium in molten halides

International Nuclear Information System (INIS)

McCurry, L.E.; Moy, G.M.M.; Bowersox, D.F.

1987-01-01

The electrochemistry of plutonium in molten halides is of technological importance as a method of purification of plutonium. Previous authors have reported that plutonium can be purified by electrorefining impure plutonium in various molten haldies. Work to eluciate the mechanism of the plutonium reduction in molten halides has been limited to a chronopotentiometric study in LiCl-KCl. Potentiometric studies have been carried out to determine the standard reduction potential for the plutonium (III) couple in various molten alkali metal halides. Initial cyclic voltammetric experiments were performed in molten KCL at 1100 K. A silver/silver chloride (10 mole %) in equimolar NaCl-KCl was used as a reference electrode. Working and counter electrodes were tungsten. The cell components and melt were contained in a quartz crucible. Background cyclic voltammograms of the KCl melt at the tungsten electrode showed no evidence of electroactive impurities in the melt. Plutonium was added to the melt as PuCl/sub 3/, which was prepared by chlorination of the oxide. At low concentrations of PuCl/sub 3/ in the melt (0.01-0.03 molar), no reduction wave due to the reduction of Pu(III) was observed in the voltammograms up to the potassium reduction limit of the melt. However on scan reversal after scanning into the potassium reduction limit a new oxidation wave was observed

Chemical effects of nuclear transformations in mixed crystals. 7. Chemical effects of the 35Cl(n,γ)36Cl nuclear reaction in K2ReCl6-K2ReBr6 mixed crystals

International Nuclear Information System (INIS)

Mueller, H.; Diefallah, E.H.M.; Martin, S.

1981-01-01

The solid-state reactions occurring during the moderation of recoiling 36 Cl, produced by the (n,γ) reaction, have been studied in K 2 ReCl 6 -K 2 ReBr 6 mixed crystals. The main reaction products are Re 36 ClCl 5 2- , Re 36 ClBr 5 2- , and 36 Cl - , but the more intimately mixed species Re 36 ClCl/sub n/Br/sub 5-n/ 2- (n = 1, 2, 3, 4) are found in significant amounts. The production of the different recoil-labeled species can be explained by elementary impact models: 6% of the recoils do not leave their original lattice site (primary retetion); between 6% and 23%, dependent upon the mixed-crystal composition, appear as interstitials; 31 to 48% give rise to direct displacement reactions of one halide ligand; and 40% produce larger disruption by substitution of at least two halide ligands. The results have been compared with Roessler's 38 Cl recoil experiments

Thermophysical properties of reconsolidating crushed salt.

Energy Technology Data Exchange (ETDEWEB)

Bauer, Stephen J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Urquhart, Alexander [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2014-03-01

Reconsolidated crushed salt is being considered as a backfilling material placed upon nuclear waste within a salt repository environment. In-depth knowledge of thermal and mechanical properties of the crushed salt as it reconsolidates is critical to thermal/mechanical modeling of the reconsolidation process. An experimental study was completed to quantitatively evaluate the thermal conductivity of reconsolidated crushed salt as a function of porosity and temperature. The crushed salt for this study came from the Waste Isolation Pilot Plant (WIPP). In this work the thermal conductivity of crushed salt with porosity ranging from 1% to 40% was determined from room temperature up to 300°C, using two different experimental methods. Thermal properties (including thermal conductivity, thermal diffusivity and specific heat) of single-crystal salt were determined for the same temperature range. The salt was observed to dewater during heating; weight loss from the dewatering was quantified. The thermal conductivity of reconsolidated crushed salt decreases with increasing porosity; conversely, thermal conductivity increases as the salt consolidates. The thermal conductivity of reconsolidated crushed salt for a given porosity decreases with increasing temperature. A simple mixture theory model is presented to predict and compare to the data developed in this study.

Time Domain View of Liquid-like Screening and Large Polaron Formation in Lead Halide Perovskites

Science.gov (United States)

Joshi, Prakriti Pradhan; Miyata, Kiyoshi; Trinh, M. Tuan; Zhu, Xiaoyang

The structural softness and dynamic disorder of lead halide perovskites contributes to their remarkable optoelectronic properties through efficient charge screening and large polaron formation. Here we provide a direct time-domain view of the liquid-like structural dynamics and polaron formation in single crystal CH3NH3PbBr3 and CsPbBr3 using femtosecond optical Kerr effect spectroscopy in conjunction with transient reflectance spectroscopy. We investigate structural dynamics as function of pump energy, which enables us to examine the dynamics in the absence and presence of charge carriers. In the absence of charge carriers, structural dynamics are dominated by over-damped picosecond motions of the inorganic PbBr3- sub-lattice and these motions are strongly coupled to band-gap electronic transitions. Carrier injection from across-gap optical excitation triggers additional 0.26 ps dynamics in CH3NH3PbBr3 that can be attributed to the formation of large polarons. In comparison, large polaron formation is slower in CsPbBr3 with a time constant of 0.6 ps. We discuss how such dynamic screening protects charge carriers in lead halide perovskites. US Department of Energy, Office of Science - Basic Energy Sciences.

Scaling-Up Eutectic Freeze Crystallization

NARCIS (Netherlands)

Genceli, F.E.

2008-01-01

A novel crystallization technology, Eutectic Freeze Crystallization (EFC) has been investigated and further developed in this thesis work. EFC operates around the eutectic temperature and composition of aqueous solutions and can be used for recovery of (valuable) dissolved salts (and/or or acids)

Framework for the analysis of crystallization operations

DEFF Research Database (Denmark)

Meisler, Kresten Troelstrup; Abdul Samad, Noor Asma Fazli Bin; Gernaey, Krist

Crystallization is often applied in the production of salts and/oractive pharmaceutical ingredients (API), and the crystallization step is an essential part of the manufacturing process for many chemicals-based products.In recent years the monitoring and analysis of crystallization operations has...

Removal of uranium from spent salt from the moltensalt oxidation process

International Nuclear Information System (INIS)

Summers, L.; Hsu, P.C.; Holtz, E.V.; Hipple, D.; Wang, F.; Adamson, M.

1997-03-01

Molten salt oxidation (MSO) is a thermal process that has the capability of destroying organic constituents of mixed wastes, hazardous wastes, and energetic materials. In this process, combustible waste and air are introduced into the molten sodium carbonate salt. The organic constituents of the waste materials are oxidized to carbon dioxide and water, while most of the inorganic constituents, including toxic metals, minerals, and radioisotopes, are retained in the molten salt bath. As these impurities accumulate in the salt, the process efficiency drops and the salt must be replaced. An efficient process is needed to separate these toxic metals, minerals, and radioisotopes from the spent carbonate to avoid generating a large volume of secondary waste. Toxic metals such as cadmium, chromium, lead, and zinc etc. are removed by a method described elsewhere. This paper describes a separation strategy developed for radioisotope removal from the mixed spent salt, as well as experimental results, as part of the spent salt cleanup. As the MSO system operates, inorganic products resulting from the reaction of halides, sulfides, phosphates, metals and radionuclides with carbonate accumulate in the salt bath. These must be removed to prevent complete conversion of the sodium carbonate, which would result in eventual losses of destruction efficiency and acid scrubbing capability. There are two operational modes for salt removal: (1) during reactor operation a slip-stream of molten salt is continuously withdrawn with continuous replacement by carbonate, or (2) the spent salt melt is discharged completely and the reactor then refilled with carbonate in batch mode. Because many of the metals and/or radionuclides captured in the salt are hazardous and/or radioactive, spent salt removed from the reactor would create a large secondary waste stream without further treatment. A spent salt clean up/recovery system is necessary to segregate these materials and minimize the amount of

Ultrafast time-resolved spectroscopy of lead halide perovskite films

Science.gov (United States)

Idowu, Mopelola A.; Yau, Sung H.; Varnavski, Oleg; Goodson, Theodore

2015-09-01

Recently, lead halide perovskites which are organic-inorganic hybrid structures, have been discovered to be highly efficient as light absorbers. Herein, we show the investigation of the excited state dynamics and emission properties of non-stoichiometric precursor formed lead halide perovskites grown by interdiffusion method using steady-state and time-resolved spectroscopic measurements. The influence of the different ratios of the non-stoichiometric precursor solution was examined. The observed photoluminescence properties were correlated with the femtosecond transient absorption measurements.

Modelisation and numerical simulation for bulk crystal growth processes

International Nuclear Information System (INIS)

Duffar, F.; Dusserre, P.; Barat, C.; Nabot, J.P.

1993-01-01

The aim of this work is to study the relevance of numerical simulation for improving the process control in the field of crystal growth. This investigation focused on the growth of semiconductor and halide crystals by the Bridgman solidification technique, the principle of which is to cool a seeded feed material contained in a crucible, either by pulling the crucible or by decreasing the temperature in the furnace. Calculations are performed with the finite element method, and for comparison, experiments are carried out on Bridgman pulling machines operating either in a laboratory or in industrial plants. Calculations and experimental data have shown a good agreement and a satisfactory reliability

Calculation of the band gap energy of ionic crystals

International Nuclear Information System (INIS)

Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

1998-01-01

The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

Lanthanide doped strontium-barium cesium halide scintillators

Science.gov (United States)

Bizarri, Gregory; Bourret-Courchesne, Edith; Derenzo, Stephen E.; Borade, Ramesh B.; Gundiah, Gautam; Yan, Zewu; Hanrahan, Stephen M.; Chaudhry, Anurag; Canning, Andrew

2015-06-09

The present invention provides for a composition comprising an inorganic scintillator comprising an optionally lanthanide-doped strontium-barium, optionally cesium, halide, useful for detecting nuclear material.

Fulltext PDF

Indian Academy of Sciences (India)

Unknown

Hardness; cesium halide mixed crystals; ammonium halide mixed crystals. 1. Introduction ... of requisite quantities of CsCl and CsBr following the method described in a ..... of a research project for study of cesium halide mixed crystals.

Synthesis, characterization and solubility of a new anthelmintic salt: Mebendazole nitrate

Science.gov (United States)

Gutiérrez, Eduardo L.; Souza, Matheus S.; Diniz, Luan F.; Ellena, Javier

2018-06-01

Salt formation approach was taken to improve Mebendazole (MBZ) solubility. MBZ polymorph A was easily recrystallized as a 1:1 nitrate salt (MBZ N) in methanol. Single crystal X-ray diffraction data show that MBZ N crystallizes in the P 1 bar space group. By strong intermolecular H-bonding interactions, MBZ is associated with a nitrate anion forming a supramolecular R22(8) synthon. Crystal packing is stabilized by these H-bonds, through which each nitrate connects two molecules of MBZ forming chains along the b axis. The vibrational behavior studied by micro FT-Raman and FT-IR spectroscopy is consistent with the crystal structure. Thermal analysis of the salt indicates that the compound is stable up to 150 °C, when an almost simultaneous elimination of HNO3 and CO2 occurs. MBZ N equilibrium solubility was evaluated in hydrochloric acid 0.1 M solution and compared with those of MBZ A and C. An improvement in a factor of 5 and 1.22 was found respectively.

A more clear insight of the lysozyme crystal composition

Energy Technology Data Exchange (ETDEWEB)

Mueller, C.; Ulrich, J. [Martin-Luther-Universitaet Halle-Wittenberg, Zentrum fuer Ingenieurswissenschaften, Verfahrenstechnik/TVT, 06099 Halle Saale (Germany)

2011-07-15

Crystallization can be used as a purification method for proteins. Lysozyme was chosen as a model substance. Changing crystallization conditions will lead as shown to different lysozyme crystal morphologies with different properties. Beside others, lysozyme crystals can show a Tetragonal, High Temperature and Low Temperature Orthorhombic crystal morphology. Experiments such as conductivity measurements, pH tests, chloride detection tests, experiments using methylene blue as a dye and dissolution experiments were carried out to investigate the composition of the lysozyme crystals. It is proven that lysozyme crystals are made up of the initial buffer solution components: lysozyme (the protein), water which is part of the crystal lattice, salt ions which are attached to the protein molecule and voids filled with the buffer solution containing the crystallization agent (e.g. salt). Interesting dissolution behaviours of the lysozyme crystals were observed which are not described so far elsewhere (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Photoionization of Sodium Salt Solutions in a Liquid Jet

International Nuclear Information System (INIS)

Grieves, G. A.; Petrik, Nikolay G.; Herring-Captain, J.; Olanrewaju, B.; Aleksandrov, A.; Tonkyn, Russell G.; Barlow, Stephan E.; Kimmel, Gregory A.; Orlando, Thomas M.

2008-01-01

A liquid microjet was employed to examine the gas/liquid interface of aqueous sodium halide (Na+X-, X=Cl, Br, I) salt solutions. Laser excitation at 193 nm produced and removed cations of the form H+(H2O)n and Na+(H2O)m from liquid jet surfaces containing either NaCl, NaBr or NaI. The protonated water cluster yield varied inversely with increasing salt concentration, while the solvated sodium ion cluster yield varied by anion type. The distribution of H+(H2O)n at low salt concentration is identical to that observed from low-energy electron irradiated amorphous ice and the production of these clusters can be accounted for using a localized ionization/Coulomb expulsion model. Production of Na+(H2O)m is not accounted for by this model but requires ionization of solvation shell waters and a contact ion/Coulomb expulsion mechanism. The reduced yields of Na+(H2O)m from high concentration (10-2 and 10-1 M) NaBr and NaI solutions indicate a propensity for Br- and I- at the solution surfaces and interfaces. This is supported by the observation of multiphoton induced production and desorption of Br+ and I+ from the 10-2 and 10-1 M solution surfaces

Photoionization of Sodium Salt Solutions in a Liquid Jet

Energy Technology Data Exchange (ETDEWEB)

Grieves, G. A.; Petrik, Nikolay G.; Herring-Captain, J.; Olanrewaju, B.; Aleksandrov, A.; Tonkyn, Russell G.; Barlow, Stephan E.; Kimmel, Gregory A.; Orlando, Thomas M.

2008-06-05

A liquid microjet was employed to examine the gas/liquid interface of aqueous sodium halide (Na+X-, X=Cl, Br, I) salt solutions. Laser excitation at 193 nm produced and removed cations of the form H+(H2O)n and Na+(H2O)m from liquid jet surfaces containing either NaCl, NaBr or NaI. The protonated water cluster yield varied inversely with increasing salt concentration, while the solvated sodium ion cluster yield varied by anion type. The distribution of H+(H2O)n at low salt concentration is identical to that observed from low-energy electron irradiated amorphous ice and the production of these clusters can be accounted for using a localized ionization/Coulomb expulsion model. Production of Na+(H2O)m is not accounted for by this model but requires ionization of solvation shell waters and a contact ion/Coulomb expulsion mechanism. The reduced yields of Na+(H2O)m from high concentration (10-2 and 10-1 M) NaBr and NaI solutions indicate a propensity for Br- and I- at the solution surfaces and interfaces. This is supported by the observation of multiphoton induced production and desorption of Br+ and I+ from the 10-2 and 10-1 M solution surfaces.

Performance evaluation of two protective treatments on salt-laden limestones and marble after natural and artificial weathering.

Science.gov (United States)

Salvadori, Barbara; Pinna, Daniela; Porcinai, Simone

2014-02-01

Salt crystallization is a major damage factor in stone weathering, and the application of inappropriate protective products may amplify its effects. This research focuses on the evaluation of two protective products' performance (organic polydimethylsiloxane and inorganic ammonium oxalate (NH4)2(COO)2·H2O) in the case of a salt load from behind. Experimental laboratory simulations based on salt crystallization cycles and natural weathering in an urban area were carried out. The effects were monitored over time, applying different methods: weight loss evaluation, colorimetric and water absorption by capillarity measurements, stereomicroscope observations, FTIR and SEM-EDS analyses. The results showed minor impact exerted on the short term on stones, particularly those treated with the water repellent, by atmospheric agents compared to salt crystallization. Lithotypes with low salt load (Gioia marble) underwent minor changes than the heavily salt-laden limestones (Lecce and Ançã stones), which were dramatically damaged when treated with polysiloxane. The results suggest that the ammonium oxalate treatment should be preferred to polysiloxane in the presence of soluble salts, even after desalination procedures which might not completely remove them. In addition, the neo-formed calcium oxalate seemed to effectively protect the stone, improving its resistance against salt crystallization without occluding the pores and limiting the superficial erosion caused by atmospheric agents.

Holographic diffuser by use of a silver halide sensitized gelatin process

Science.gov (United States)

Kim, Sun Il; Choi, Yoon Sun; Ham, Yong Nam; Park, Chong Yun; Kim, Jong Man

2003-05-01

Diffusers play an important role in liquid-crystal display (LCD) application as a beam-shaping device, a brightness homogenizer, a light-scattering device, and an imaging screen. The transmittance and diffusing angle of the diffusers are the critical aspects for the applications to the LCD. The holographic diffusers by use of various processing methods have been investigated. The diffusing characteristics of different diffusing materials and processing methods have been evaluated and compared. The micro-structures of holographic diffusers have been investigated by use of using scanning electron microscopy. The holographic diffusers by use of the silver halide sensitized gelatin (SHSG) method have the structural merits for the improvement of the quality of diffusers. The features of holographic diffuser were exceptional in terms of transmittance and diffusing angle. The replication method by use of the SHSG process can be directly used for the manufacturing of diffusers for the display application.

Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions

Science.gov (United States)

Joung, In Suk; Luchko, Tyler; Case, David A.

2013-01-01

Using the dielectrically consistent reference interaction site model (DRISM) of molecular solvation, we have calculated structural and thermodynamic information of alkali-halide salts in aqueous solution, as a function of salt concentration. The impact of varying the closure relation used with DRISM is investigated using the partial series expansion of order-n (PSE-n) family of closures, which includes the commonly used hypernetted-chain equation (HNC) and Kovalenko-Hirata closures. Results are compared to explicit molecular dynamics (MD) simulations, using the same force fields, and to experiment. The mean activity coefficients of ions predicted by DRISM agree well with experimental values at concentrations below 0.5 m, especially when using the HNC closure. As individual ion activities (and the corresponding solvation free energies) are not known from experiment, only DRISM and MD results are directly compared and found to have reasonably good agreement. The activity of water directly estimated from DRISM is nearly consistent with values derived from the DRISM ion activities and the Gibbs-Duhem equation, but the changes in the computed pressure as a function of salt concentration dominate these comparisons. Good agreement with experiment is obtained if these pressure changes are ignored. Radial distribution functions of NaCl solution at three concentrations were compared between DRISM and MD simulations. DRISM shows comparable water distribution around the cation, but water structures around the anion deviate from the MD results; this may also be related to the high pressure of the system. Despite some problems, DRISM-PSE-n is an effective tool for investigating thermodynamic properties of simple electrolytes. PMID:23387564

Bioleaching of incineration fly ash by Aspergillus niger - precipitation of metallic salt crystals and morphological alteration of the fungus.

Science.gov (United States)

Xu, Tong-Jiang; Ramanathan, Thulasya; Ting, Yen-Peng

2014-09-01

This study examines the bioleaching of municipal solid waste incineration fly ash by Aspergillus niger , and its effect on the fungal morphology, the fate of the ash particles, and the precipitation of metallic salt crystals during bioleaching. The fungal morphology was significantly affected during one-step and two-step bioleaching; scanning electron microscopy revealed that bioleaching caused distortion of the fungal hyphae (with up to 10 μm hyphae diameter) and a swollen pellet structure. In the absence of the fly ash, the fungi showed a linear structure (with 2-4 μm hyphae diameter). Energy-dispersive X-ray spectroscopy and X-ray diffraction confirmed the precipitation of calcium oxalate hydrate crystals at the surface of hyphae in both one-step and two-step bioleaching. Calcium oxalate precipitation affects bioleaching via the weakening of the fly ash, thus facilitating the release of other tightly bound metals in the matrix.

Characterization of lime mortar additivated with crystallization modifiers

NARCIS (Netherlands)

Granneman, S.J.C.; Lubelli, B.; van Hees, R.P.J.

2018-01-01

Additivating mortars with crystallization modifiers is a novel approach to mitigate salt crystallization damage in historic masonry. Once verified the effectiveness of crystallization modifiers in bulk solution, the next step consists in verifying whether: (i) modifiers are still effective when

SYNTHESIS OF UNSATURATED ESTERS VIA HIGHLY EFFICIENT ESTERIFICATION CATALYZED BY POLYMER GRAFTED QUARTERNARY AMMONIUM SALTS AS TRIPHASE CATALYSTS

OpenAIRE

LIANG, ZHENG YONG; WANG, LILI; LIU, HUI; HUANG, JIN SHUO

2013-01-01

A series of unsaturated esters were prepared via condensation of sodium carboxylates and alkenyl halide under the condition of macroporous polystyrene grafted quarternary ammonium salt as recyclable phase transfer catalyst, NaI as co-catalyst, Cu powder as inhibitor and H2O as solvent. Under optimal conditions, products yields are 78.2~ 96.0%. The catalyst can be convenient recycled and reutilized for about five times without losing its activity obviously.

Improved catalytic properties of halohydrin dehalogenase by modification of the halide-binding site.

Science.gov (United States)

Tang, Lixia; Torres Pazmiño, Daniel E; Fraaije, Marco W; de Jong, René M; Dijkstra, Bauke W; Janssen, Dick B

2005-05-03

Halohydrin dehalogenase (HheC) from Agrobacterium radiobacter AD1 catalyzes the dehalogenation of vicinal haloalcohols by an intramolecular substitution reaction, resulting in the formation of the corresponding epoxide, a halide ion, and a proton. Halide release is rate-limiting during the catalytic cycle of the conversion of (R)-p-nitro-2-bromo-1-phenylethanol by the enzyme. The recent elucidation of the X-ray structure of HheC showed that hydrogen bonds between the OH group of Tyr187 and between the Odelta1 atom of Asn176 and Nepsilon1 atom of Trp249 could play a role in stabilizing the conformation of the halide-binding site. The possibility that these hydrogen bonds are important for halide binding and release was studied using site-directed mutagenesis. Steady-state kinetic studies revealed that mutant Y187F, which has lost both hydrogen bonds, has a higher catalytic activity (k(cat)) with two of the three tested substrates compared to the wild-type enzyme. Mutant W249F also shows an enhanced k(cat) value with these two substrates, as well as a remarkable increase in enantiopreference for (R)-p-nitro-2-bromo-1-phenylethanol. In case of a mutation at position 176 (N176A and N176D), a 1000-fold lower catalytic efficiency (k(cat)/K(m)) was obtained, which is mainly due to an increase of the K(m) value of the enzyme. Pre-steady-state kinetic studies showed that a burst of product formation precedes the steady state, indicating that halide release is still rate-limiting for mutants Y187F and W249F. Stopped-flow fluorescence experiments revealed that the rate of halide release is 5.6-fold higher for the Y187F mutant than for the wild-type enzyme and even higher for the W249F enzyme. Taken together, these results show that the disruption of two hydrogen bonds around the halide-binding site increases the rate of halide release and can enhance the overall catalytic activity of HheC.

Engineering of CH 3 NH 3 PbI 3 Perovskite Crystals by Alloying Large Organic Cations for Enhanced Thermal Stability and Transport Properties

KAUST Repository

Peng, Wei; Miao, Xiaohe; Adinolfi, Valerio; Alarousu, Erkki; El Tall, Omar; Emwas, Abdul-Hamid M.; Zhao, Chao; Walters, Grant; Liu, Jiakai; Ouellette, Olivier; Pan, Jun; Banavoth, Murali; Sargent, Edward H.; Mohammed, Omar F.; Bakr, Osman

2016-01-01

The number of studies on organic–inorganic hybrid perovskites has soared in recent years. However, the majority of hybrid perovskites under investigation are based on a limited number of organic cations of suitable sizes, such as methylammonium and formamidinium. These small cations easily fit into the perovskite's three-dimensional (3D) lead halide framework to produce semiconductors with excellent charge transport properties. Until now, larger cations, such as ethylammonium, have been found to form 2D crystals with lead halide. Here we show for the first time that ethylammonium can in fact be incorporated coordinately with methylammonium in the lattice of a 3D perovskite thanks to a balance of opposite lattice distortion strains. This inclusion results in higher crystal symmetry, improved material stability, and markedly enhanced charge carrier lifetime. This crystal engineering strategy of balancing opposite lattice distortion effects vastly increases the number of potential choices of organic cations for 3D perovskites, opening up new degrees of freedom to tailor their optoelectronic and environmental properties.

"Crystals within Crystals: The Story of Sea Ice". A Classroom-Based Outreach Project Communicating Cutting-Edge Ocean Science to School Pupils

Science.gov (United States)

Butler, B.

2016-02-01

'Crystals within Crystals: The story of sea ice' is a UK based outreach project based that uses a range practical tools to engage school students with cutting edge scientific research that relates to the use of some of the world's most powerful X-rays in sea ice research. The project is delivered in the form of a classroom workshop that first introduces school pupils (aged 11-14) to seawater and the salts that give it a salinity. The pupils are then shown how the presence of salts within seawater results in very important physical changes when the liquid freezes, which includes different structural and optical properties of the ice. The properties of the ice are then linked to the presence of countless microscopic salt crystals that are trapped within the microstructure of the frozen seawater, which is explained with use of a novel crystal growth demonstration. Given that there is currently no way of successfully removing these salt crystals from the ice, the workshop culminates in explaining how some of the worlds most powerful X-rays can be used to investigate processes that otherwise remain elusive. The workshop introduces students to the fundamental principles of scientific enquiry, the sea ice environment, and the power of X-rays in investigating the properties of crystals. Here we present information that outlines a host of practical and project management tools that are applicacble to outreach projects in the the field of ocean sciences, with the aim of seeding ideas and interest for other graduate student to enage with the public during their studies.

Effect of water in salt repositories. Final report

International Nuclear Information System (INIS)

Baes, C.F. Jr.; Gilpatrick, L.O.; Kitts, F.G.; Bronstein, H.R.; Shor, A.J.

1983-09-01

Additional results confirm that during most of the consolidation of polycrystalline salt in brine, the previously proposed rate expression applies. The final consolidation, however, proceeds at a lower rate than predicted. The presence of clay hastens the consolidation process but does not greatly affect the previously observed relationship between permeability and void fraction. Studies of the migration of brine within polycrystalline salt specimens under stress indicate that the principal effect is the exclusion of brine as a result of consolidation, a process that evidently can proceed to completion. No clear effect of a temperature gradient could be identified. A previously reported linear increase with time of the reciprocal permeability of salt-crystal interfaces to brine was confirmed, though the rate of increase appears more nearly proportional to the product of sigma ΔP rather than sigma ΔP 2 (sigma is the uniaxial stress normal to the interface and ΔP is the hydraulic pressure drop). The new results suggest that a limiting permeability may be reached. A model for the permeability of salt-crystal interfaces to brine is developed that is reasonably consistent with the present results and may be used to predict the permeability of bedded salt. More measurements are needed, however, to choose between two limiting forms of the model

Effect of water in salt repositories. Final report

Energy Technology Data Exchange (ETDEWEB)

Baes, C.F. Jr.; Gilpatrick, L.O.; Kitts, F.G.; Bronstein, H.R.; Shor, A.J.

1983-09-01

Additional results confirm that during most of the consolidation of polycrystalline salt in brine, the previously proposed rate expression applies. The final consolidation, however, proceeds at a lower rate than predicted. The presence of clay hastens the consolidation process but does not greatly affect the previously observed relationship between permeability and void fraction. Studies of the migration of brine within polycrystalline salt specimens under stress indicate that the principal effect is the exclusion of brine as a result of consolidation, a process that evidently can proceed to completion. No clear effect of a temperature gradient could be identified. A previously reported linear increase with time of the reciprocal permeability of salt-crystal interfaces to brine was confirmed, though the rate of increase appears more nearly proportional to the product of sigma ..delta..P rather than sigma ..delta..P/sup 2/ (sigma is the uniaxial stress normal to the interface and ..delta..P is the hydraulic pressure drop). The new results suggest that a limiting permeability may be reached. A model for the permeability of salt-crystal interfaces to brine is developed that is reasonably consistent with the present results and may be used to predict the permeability of bedded salt. More measurements are needed, however, to choose between two limiting forms of the model.

Alkali reduction of graphene oxide in molten halide salts: production of corrugated graphene derivatives for high-performance supercapacitors.

Science.gov (United States)

Abdelkader, Amr M; Vallés, Cristina; Cooper, Adam J; Kinloch, Ian A; Dryfe, Robert A W

2014-11-25

Herein we present a green and facile approach to the successful reduction of graphene oxide (GO) materials using molten halide flux at 370 °C. GO materials have been synthesized using a modified Hummers method and subsequently reduced for periods of up to 8 h. Reduced GO (rGO) flakes have been characterized using X-ray-diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR), all indicating a significantly reduced amount of oxygen-containing functionalities on the rGO materials. Furthermore, impressive electrical conductivities and electrochemical capacitances have been measured for the rGO flakes, which, along with the morphology determined from scanning electron microscopy, highlight the role of surface corrugation in these rGO materials.

Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH43Bi2I9

Directory of Open Access Journals (Sweden)

Shijing Sun

2016-03-01

Full Text Available Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to remarkable advances in photovoltaic devices. However, due to environmental and stability concerns around the use of lead, research into lead-free perovskite structures has been attracting increasing attention. In this study, a layered perovskite-like architecture, (NH43Bi2I9, is prepared from solution and the structure solved by single crystal X-ray diffraction. The band gap, which is estimated to be 2.04 eV using UV-visible spectroscopy, is lower than that of CH3NH3PbBr3. The energy-minimized structure obtained from first principles calculations is in excellent agreement with the X-ray results and establishes the locations of the hydrogen atoms. The calculations also point to a significant lone pair effect on the bismuth ion. Single crystal and powder conductivity measurements are performed to examine the potential application of (NH43Bi2I9 as an alternative to the lead containing perovskites.

Growth of Bulk Wide Bandgap Semiconductor Crystals and Their Potential Applications

Science.gov (United States)

Chen, Kuo-Tong; Shi, Detang; Morgan, S. H.; Collins, W. Eugene; Burger, Arnold

1997-01-01

Developments in bulk crystal growth research for electro-optical devices in the Center for Photonic Materials and Devices since its establishment have been reviewed. Purification processes and single crystal growth systems employing physical vapor transport and Bridgman methods were assembled and used to produce high purity and superior quality wide bandgap materials such as heavy metal halides and II-VI compound semiconductors. Comprehensive material characterization techniques have been employed to reveal the optical, electrical and thermodynamic properties of crystals, and the results were used to establish improved material processing procedures. Postgrowth treatments such as passivation, oxidation, chemical etching and metal contacting during the X-ray and gamma-ray device fabrication process have also been investigated and low noise threshold with improved energy resolution has been achieved.

Degradation of Highly Alloyed Metal Halide Perovskite Precursor Inks: Mechanism and Storage Solutions

Energy Technology Data Exchange (ETDEWEB)

Dou, Benjia [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Wheeler, Lance M [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Christians, Jeffrey A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Moore, David [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Harvey, Steven P [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Berry, Joseph J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Van Hest, Marinus F [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Barnes, Frank S. [University of Colorado; Shaheen, Sean E. [University of Colorado

2018-03-02

Whereas the promise of metal halide perovskite (MHP) photovoltaics (PV) is that they can combine high efficiency with solution-processability, the chemistry occurring in precursor inks is largely unexplored. Herein, we investigate the degradation of MHP solutions based on the most widely used solvents, dimethylformamide (DMF) and dimethyl sulfoxide (DMSO). For the MHP inks studied, which contain formamidinium (FA+), methylammonium (MA+), cesium (Cs+), lead (Pb2+), bromide (Br-), and iodide (I-), dramatic compositional changes are observed following storage of the inks in nitrogen in the dark. We show that hydrolysis of DMF in the precursor solution forms dimethylammonium formate, which subsequently incorporates into the MHP film to compromise the ability of Cs+ and MA+ to stabilize FA+-based MHP. The changes in solution chemistry lead to a modification of the perovskite film stoichiometry, band gap, and structure. The solid precursor salts are stable when ball-milled into a powder, allowing for the storage of large quantities of stoichiometric precursor materials.

Purcell effect in an organic-inorganic halide perovskite semiconductor microcavity system

International Nuclear Information System (INIS)

Wang, Jun; Wang, Yafeng; Hu, Tao; Wu, Lin; Shen, Xuechu; Chen, Zhanghai; Cao, Runan; Xu, Fei; Da, Peimei; Zheng, Gengfeng; Lu, Jian

2016-01-01

Organic-inorganic halide perovskite semiconductors with the attractive physics properties, including strong photoluminescence (PL), huge oscillator strengths, and low nonradiative recombination losses, are ideal candidates for studying the light-matter interaction in nanostructures. Here, we demonstrate the coupling of the exciton state and the cavity mode in the lead halide perovskite microcavity system at room temperature. The Purcell effect in the coupling system is clearly observed by using angle-resolved photoluminescence spectra. Kinetic analysis based on time-resolved PL reveals that the spontaneous emission rate of the halide perovskite semiconductor is significantly enhanced at resonance of the exciton energy and the cavity mode. Our results provide the way for developing electrically driven organic polariton lasers, optical devices, and on-chip coherent quantum light sources

Defect production at exciton decay in ionic crystals

International Nuclear Information System (INIS)

Lushchik, Ch.B.

1984-01-01

On the example of alkali halide crystals experimentally detected phenomenon of structural point defect production in wide-gap nonmetallic solids at low-temperature radiationless decay of self-localizing excitons and recombination of electrons with self-localized holes is considered. Factors promoting radiationless transformation of electron excitations to not small oscillations of many atoms (heat release), but to separate ion large shifts, that determine one of the most important mechanisms of radiation instability of solids, used, in particular, for data recording, are discussed

Salt splitting with ceramic membranes

International Nuclear Information System (INIS)

Kurath, D.

1996-01-01

The purpose of this task is to develop ceramic membrane technologies for salt splitting of radioactively contaminated sodium salt solutions. This technology has the potential to reduce the low-level waste (LLW) disposal volume, the pH and sodium hydroxide content for subsequent processing steps, the sodium content of interstitial liquid in high-level waste (HLW) sludges, and provide sodium hydroxide free of aluminum for recycle within processing plants at the DOE complex. Potential deployment sites include Hanford, Savannah River, and Idaho National Engineering Laboratory (INEL). The technical approach consists of electrochemical separation of sodium ions from the salt solution using sodium (Na) Super Ion Conductors (NaSICON). As the name implies, sodium ions are transported rapidly through these ceramic crystals even at room temperatures

10 CFR 431.322 - Definitions concerning metal halide lamp ballasts and fixtures.

Science.gov (United States)

2010-01-01

... high intensity discharge fixture, the efficiency of a lamp and ballast combination, expressed as a... lamps. Metal halide lamp means a high intensity discharge lamp in which the major portion of the light... 10 Energy 3 2010-01-01 2010-01-01 false Definitions concerning metal halide lamp ballasts and...

Treating distillable carbonaceous materials with hydrocarbon gases, etc

Energy Technology Data Exchange (ETDEWEB)

1935-12-04

A process is described for the treatment of distillable carbonaceous materials with hydrogen gases in the presence of hydrogen halides to recover valuable hydrocarbon products, characterized by the stable halide forming the treating medium for the hot-test gasesous product of this treatment with hydrogen gases in combination with an alkaline metal or alkaline earth, able to be decomposed by an inorganic acid soluble in water, capable of driving off hydrogen halide from their salts and also with salts of ammonia of the mentioned inorganic acids, the halide being converted into halide of ammonia and halogen, and the ammonia halide or hydrogen halide being returned to the process alone or together with the feed of carbonaceous materials with which it began.

Complexes of alkylphenols with aluminium halides

International Nuclear Information System (INIS)

Golounin, A.V.

1997-01-01

Interaction of aluminium halides with alkylphenols is studied through the NMR method. The peculiarity of complex formation of pentamethylphenol with AlI 3 is revealed. By AlI 3 action on the pentamethylphenol the complexes are formed both of keto- and oxy form [ru

Synthesis, structure, and properties of azatriangulenium salts

DEFF Research Database (Denmark)

Laursen, B.W.; Krebs, Frederik C

2001-01-01

amines and, by virtue of its stepwise and irreversible nature, provides a powerful tool for the preparation of a wide variety of new heterocyclic carbenium salts. Several derivatives of the three new oxygen- and/or nitrogen-bridged triangulenium salts, azadioxa- (6), diazaoxa- (7......), and triazatriangulenium (4), have been synthesized and their physicochemical properties have been investigated. Crystal structures for compounds 2 b-PF6: 2d-PF6, 4b-BF4, 4c-BF4, 6e-BF4, and 8 are reported. The different packing modes found for the triazatriagulenium salts are discussed in relation to the electrostatic...

Maximizing and stabilizing luminescence from halide perovskites with potassium passivation

Science.gov (United States)

Abdi-Jalebi, Mojtaba; Andaji-Garmaroudi, Zahra; Cacovich, Stefania; Stavrakas, Camille; Philippe, Bertrand; Richter, Johannes M.; Alsari, Mejd; Booker, Edward P.; Hutter, Eline M.; Pearson, Andrew J.; Lilliu, Samuele; Savenije, Tom J.; Rensmo, Håkan; Divitini, Giorgio; Ducati, Caterina; Friend, Richard H.; Stranks, Samuel D.

2018-03-01

Metal halide perovskites are of great interest for various high-performance optoelectronic applications. The ability to tune the perovskite bandgap continuously by modifying the chemical composition opens up applications for perovskites as coloured emitters, in building-integrated photovoltaics, and as components of tandem photovoltaics to increase the power conversion efficiency. Nevertheless, performance is limited by non-radiative losses, with luminescence yields in state-of-the-art perovskite solar cells still far from 100 per cent under standard solar illumination conditions. Furthermore, in mixed halide perovskite systems designed for continuous bandgap tunability (bandgaps of approximately 1.7 to 1.9 electronvolts), photoinduced ion segregation leads to bandgap instabilities. Here we demonstrate substantial mitigation of both non-radiative losses and photoinduced ion migration in perovskite films and interfaces by decorating the surfaces and grain boundaries with passivating potassium halide layers. We demonstrate external photoluminescence quantum yields of 66 per cent, which translate to internal yields that exceed 95 per cent. The high luminescence yields are achieved while maintaining high mobilities of more than 40 square centimetres per volt per second, providing the elusive combination of both high luminescence and excellent charge transport. When interfaced with electrodes in a solar cell device stack, the external luminescence yield—a quantity that must be maximized to obtain high efficiency—remains as high as 15 per cent, indicating very clean interfaces. We also demonstrate the inhibition of transient photoinduced ion-migration processes across a wide range of mixed halide perovskite bandgaps in materials that exhibit bandgap instabilities when unpassivated. We validate these results in fully operating solar cells. Our work represents an important advance in the construction of tunable metal halide perovskite films and interfaces that can

Broadly tunable metal halide perovskites for solid-state light-emission applications

OpenAIRE

Adjokatse, Sampson; Fang, Hong-Hua; Loi, Maria Antonietta

2017-01-01

The past two years have witnessed heightened interest in metal-halide perovskites as promising optoelectronic materials for solid-state light emitting applications beyond photovoltaics. Metal-halide perovskites are low-cost solution-processable materials with excellent intrinsic properties such as broad tunability of bandgap, defect tolerance, high photoluminescence quantum efficiency and high emission color purity (narrow full-width at half maximum). In this review, the photophysical propert...

Cation-Dependent Light-Induced Halide Demixing in Hybrid Organic-Inorganic Perovskites

OpenAIRE

Sutter-Fella, CM; Ngo, QP; Cefarin, N; Gardener, K; Tamura, N; Stan, CV; Drisdell, WS; Javey, A; Toma, FM; Sharp, ID

2018-01-01

© 2018 American Chemical Society. Mixed cation metal halide perovskites with increased power conversion efficiency, negligible hysteresis, and improved long term stability under illumination, moisture, and thermal stressing have emerged as promising compounds for photovoltaic and optoelectronic applications. Here, we shed light on photo-induced halide demixing using in-situ photoluminescence spectroscopy and in-situ synchrotron X-ray diffraction (XRD) to directly compare the evolution of comp...

Refined global methyl halide budgets with respect to rapeseed (Brassica napus) by life-cycle measurements

Science.gov (United States)

Jiao, Y.; Acdan, J.; Xu, R.; Deventer, M. J.; Rhew, R. C.

2017-12-01

A precise quantification of global methyl halide budgets is needed to evaluate the ozone depletion potential of these compounds and to predict future changes of stratospheric ozone. However, the global budgets of methyl halides are not balanced between currently identified and quantified sources and sinks. Our study re-evaluated the methyl bromide budget from global cultivated rapeseed (Brassica napus) through life-cycle flux measurements both in the greenhouse and in the field, yielding a methyl bromide emission rate that scales globally to 1.0 - 1.2 Gg yr-1. While this indicates a globally significant source, it is much smaller than the previously widely cited value of 5 - 6 Gg yr-1(Mead et al., 2008), even taking into account the near tripling of annual global yield of rapeseed since the previous evaluation was conducted. Our study also evaluated the methyl chloride and methyl iodide emission levels from rapeseed, yielding emission rates that scale to 5.4 Gg yr-1 for methyl chloride and 1.8 Gg yr-1 of methyl iodide. The concentrations of the methyl donor SAM (S-adenosyl methionine) and the resultant product SAH (S-Adenosyl-L-homocysteine) were also analyzed to explore their role in biogenic methyl halide formation. Halide gradient incubations showed that the magnitude of methyl halide emissions from rapeseed is highly correlated to soil halide levels, thus raising the concern that the heterogeneity of soil halide contents geographically should be considered when extrapolating to global budget.

Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

KAUST Repository

Bakr, Osman; Peng, Wei; Wang, Lingfei

2017-01-01

Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making

Effect of Ni-Co Ternary Molten Salt Catalysts on Coal Catalytic Pyrolysis Process

Science.gov (United States)

Cui, Xin; Qi, Cong; Li, Liang; Li, Yimin; Li, Song

2017-08-01

In order to facilitate efficient and clean utilization of coal, a series of Ni-Co ternary molten salt crystals are explored and the catalytic pyrolysis mechanism of Datong coal is investigated. The reaction mechanisms of coal are achieved by thermal gravimetric analyzer (TGA), and a reactive kinetic model is constructed. The microcosmic structure and macerals are observed by scanning electron microscope (SEM). The catalytic effects of ternary molten salt crystals at different stages of pyrolysis are analyzed. The experimental results show that Ni-Co ternary molten salt catalysts have the capability to bring down activation energy required by pyrolytic reactions at its initial phase. Also, the catalysts exert a preferable catalytic action on macromolecular structure decomposition and free radical polycondensation reactions. Furthermore, the high-temperature condensation polymerization is driven to decompose further with a faster reaction rate by the additions of Ni-Co ternary molten salt crystal catalysts. According to pyrolysis kinetic research, the addition of catalysts can effectively decrease the activation energy needed in each phase of pyrolysis reaction.

Diclofenac Salts. V. Examples of Polymorphism among Diclofenac Salts with Alkyl-hydroxy Amines Studied by DSC and HSM

OpenAIRE

Fini, Adamo; Cavallari, Cristina; Ospitali, Francesca

2010-01-01

Nine diclofenac salts prepared with alkyl-hydroxy amines were analyzed for their properties to form polymorphs by DSC and HSM techniques. Thermograms of the forms prepared from water or acetone are different in most cases, suggesting frequent examples of polymorphism among these salts. Polymorph transition can be better highlighted when analysis is carried out by thermo-microscopy, which in most cases made it possible to observe the processes of melting of the metastable form and re-crystalli...

Rheological stratification of the Hormuz Salt Formation in Iran - microstructural study of the dirty and pure rock salts from the Kuh-e-Namak (Dashti) salt diapir

Science.gov (United States)

Závada, Prokop; Desbois, Guillaume; Urai, Janos; Schulmann, Karel; Rahmati, Mahmoud; Lexa, Ondrej; Wollenberg, Uwe

2014-05-01

Significant viscosity contrasts displayed in flow structures of a mountain namakier (Kuh-e-Namak - Dashti), between 'weak' terrestrial debris bearing rock salt types and 'strong' pure rock salt types are questioned for deformation mechanisms using detailed quantitative microstructural study including crystallographic preferred orientation (CPO) mapping of halite grains. While the solid impurity rich ("dirty") rock salts contain disaggregated siltstone and dolomite interlayers, "clean" salts (debris free) reveal microscopic hematite and remnants of abundant fluid inclusions in non-recrystallized cores of porphyroclasts. Although flow in both, the recrystallized dirty and clean salt types is accommodated by combined mechanisms of pressure-solution creep (PS), grain boundary sliding (GBS) and dislocation creep accommodated grain boundary migration (GBM), their viscosity contrasts are explained by significantly slower rates of intergranular diffusion and piling up of dislocations at hematite inclusions in clean salt types. Porphyroclasts of clean salts deform by semi-brittle and plastic mechanisms with intra-crystalline damage being induced also by fluid inclusions that explode in the crystals at high fluid pressures. Boudins of clean salt types with coarse grained and original sedimentary microstructure suggest that clean rock salts are associated with dislocation creep dominated power law flow in the source layer and the diapiric stem. Rheological contrasts between both rock salt classes apply in general for the variegated and terrestrial debris rich ("dirty") Lower Hormuz and the "clean" rock salt forming the Upper Hormuz, respectively, and suggest that large strain rate gradients likely exist along horizons of mobilized salt types of different composition and microstructure.

Lasing in robust cesium lead halide perovskite nanowires

Science.gov (United States)

Eaton, Samuel W.; Lai, Minliang; Gibson, Natalie A.; Wong, Andrew B.; Dou, Letian; Ma, Jie; Wang, Lin-Wang; Leone, Stephen R.; Yang, Peidong

2016-01-01

The rapidly growing field of nanoscale lasers can be advanced through the discovery of new, tunable light sources. The emission wavelength tunability demonstrated in perovskite materials is an attractive property for nanoscale lasers. Whereas organic–inorganic lead halide perovskite materials are known for their instability, cesium lead halides offer a robust alternative without sacrificing emission tunability or ease of synthesis. Here, we report the low-temperature, solution-phase growth of cesium lead halide nanowires exhibiting low-threshold lasing and high stability. The as-grown nanowires are single crystalline with well-formed facets, and act as high-quality laser cavities. The nanowires display excellent stability while stored and handled under ambient conditions over the course of weeks. Upon optical excitation, Fabry–Pérot lasing occurs in CsPbBr3 nanowires with an onset of 5 μJ cm−2 with the nanowire cavity displaying a maximum quality factor of 1,009 ± 5. Lasing under constant, pulsed excitation can be maintained for over 1 h, the equivalent of 109 excitation cycles, and lasing persists upon exposure to ambient atmosphere. Wavelength tunability in the green and blue regions of the spectrum in conjunction with excellent stability makes these nanowire lasers attractive for device fabrication. PMID:26862172

Quantum confinement effect of two-dimensional all-inorganic halide perovskites

KAUST Repository

Cai, Bo; Li, Xiaoming; Gu, Yu; Harb, Moussab; Li, Jianhai; Xie, Meiqiu; Cao, Fei; Song, Jizhong; Zhang, Shengli; Cavallo, Luigi; Zeng, Haibo

2017-01-01

Quantum confinement effect (QCE), an essential physical phenomenon of semiconductors when the size becomes comparable to the exciton Bohr radius, typically results in quite different physical properties of low-dimensional materials from their bulk counterparts and can be exploited to enhance the device performance in various optoelectronic applications. Here, taking CsPbBr3 as an example, we reported QCE in all-inorganic halide perovskite in two-dimensional (2D) nanoplates. Blue shifts in optical absorption and photoluminescence spectra were found to be stronger in thinner nanoplates than that in thicker nanoplates, whose thickness lowered below ∼7 nm. The exciton binding energy results showed similar trend as that obtained for the optical absorption and photoluminescence. Meanwile, the function of integrated intensity and full width at half maximum and temperature also showed similar results, further supporting our conclusions. The results displayed the QCE in all-inorganic halide perovskite nanoplates and helped to design the all-inorganic halide perovskites with desired optical properties.

Quaternary oxide halides of group 15 with zinc and cadmium

International Nuclear Information System (INIS)

Rueck, Nadia

2014-01-01

The present thesis ''Quaternary oxide halides of group 15 with zinc and cadmium'' deals with the chemical class of oxide halides, which contain d-block element cations and pnicogens. Over the past few years compounds containing pnicogene cations are intensively investigated. The reason for this is the free electron pair of the Pn"3"+ cation, which is responsible for some interesting properties. Free electron pairs do not only impact the spatial structure of molecules but also the properties of materials. The object of this work was the synthesis and characterization of compounds containing Pn"3"+ cations with free electron pairs. Due to the structure-determining effect of these free electron pairs and in combination with halides it is possible to synthesize compounds with low-dimensional structures like chains and layers. In these compounds the structure is separated into halophilic and chalcophilic sub-structures, which are held together only by weak Van der Waals forces.

Quantum confinement effect of two-dimensional all-inorganic halide perovskites

KAUST Repository

Cai, Bo

2017-09-07

Quantum confinement effect (QCE), an essential physical phenomenon of semiconductors when the size becomes comparable to the exciton Bohr radius, typically results in quite different physical properties of low-dimensional materials from their bulk counterparts and can be exploited to enhance the device performance in various optoelectronic applications. Here, taking CsPbBr3 as an example, we reported QCE in all-inorganic halide perovskite in two-dimensional (2D) nanoplates. Blue shifts in optical absorption and photoluminescence spectra were found to be stronger in thinner nanoplates than that in thicker nanoplates, whose thickness lowered below ∼7 nm. The exciton binding energy results showed similar trend as that obtained for the optical absorption and photoluminescence. Meanwile, the function of integrated intensity and full width at half maximum and temperature also showed similar results, further supporting our conclusions. The results displayed the QCE in all-inorganic halide perovskite nanoplates and helped to design the all-inorganic halide perovskites with desired optical properties.

Multifunctional optoelectronic devices based on perovskites

KAUST Repository

Saidaminov, Makhsud I.; Bakr, Osman

2017-01-01

Embodiments of the present disclosure provide methods of growing halide films (e.g., single crystal halide perovskites or multi-crystal halide perovskites) on a structure, dual-mode photodetectors, methods of use, and the like.

Multifunctional optoelectronic devices based on perovskites

KAUST Repository

Saidaminov, Makhsud I.

2017-10-19

Embodiments of the present disclosure provide methods of growing halide films (e.g., single crystal halide perovskites or multi-crystal halide perovskites) on a structure, dual-mode photodetectors, methods of use, and the like.

AB INITIO molecular orbital studies of some high temperature metal halide complexes

International Nuclear Information System (INIS)

Curtiss, L.A.

1978-01-01

The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al 2 F 6 , Al 2 Cl 6 , AlF 3 NH 3 , AlCl 3 NH 3 , and AlF 3 N 2 . The Al 2 X 6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX 3 NH 3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF 3 N 2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level

Temperature dependence of the dispersion of single crystals SrCl/sub 2/. [Temperature coefficient

Energy Technology Data Exchange (ETDEWEB)

Kuzin, M P [L' vovskij Gosudarstvennyj Univ. (Ukrainian SSR)

1976-01-01

The dispersion of the refractive index of SrCl/sub 2/ monocrystals in the spectral range 300-700 nm at temperatures of 223, 295 adn 373 K has been studied. The temperature coefficient of the refractive index as a function of the wave length has been determined for the room temperature. The function resembles the corresponding dependence for alkali-halide crystals.

Thorium valency in molten alkali halides in equilibrium with metallic thorium

International Nuclear Information System (INIS)

Smirnov, M.V.; Kudyakov, V.Ya.

1983-01-01

Metallic thorium is shown to corrode in molten alkali halides even in the absence of external oxidizing agents, alkali cations acting as oxidizing agents. Its corrosion rate grows in the series of alkali chlorides from LiCl to CsCl at constant temperature. Substituting halide anions for one another exerts a smaller influence, the rate rising slightly in going from chlorides to bromides and iodides, having the same alkali cations. Thorium valency is determined coulometrically, the metal being dissolved anodically in molten alkali halides and their mixtures. In fluoride melts it is equal to 4 but in chloride, bromide and iodide ones, as a rule, it has non-integral values between 4 and 2 which diminish as the temperature is raised, as the thorium concentration is lowered, as the radii of alkali cations decrease and those of halide anions increase. The emf of cells Th/N ThHlsub(n) + (1-N) MHl/MHl/C, Hlsub(2(g)) where Hl is Cl, Br or I, M is Li, Na, K, Cs or Na + K, and N < 0.05, is measured as a function of concentration at several temperatures. Expressions are obtained for its concentration dependence. The emf grows in the series of alkali chlorides from LiCl to CsCl, other conditions being equal. (author)

Solution, thermal and optical properties of bis(pyridinium salt)s as ionic liquids

International Nuclear Information System (INIS)

Jo, Tae Soo; Koh, Jung Jae; Han, Haesook; Bhowmik, Pradip K.

2013-01-01

Bis(pyridinium salt)s containing different alkyl chain lengths and various organic counterions were prepared by the ring-transmutation reaction of bis(pyrylium tosylate) with aliphatic amines in dimethyl sulfoxide at 130–135 °C for 18 h and their tosylate counterions were exchanged to other anions such as triflimide, methyl orange, and dioctyl sulfosuccinate by the metathesis reaction in a common organic solvent. Their chemical structures were established by using 1 H, 19 F, and 13 C NMR spectra. The thermal properties of bis(pyridinium salt)s were studied by DSC and TGA measurements. Some of the dicationic salts provided low melting points below 100 °C and some of them displayed amorphous properties. Polarized optical microscopy studies revealed the crystal structures prior to melting temperatures in some cases. Their optical properties were examined by using UV–Vis and photoluminescent spectrometers; and they emitted blue light both in the solution and solid states regardless of their microstructures, counterions, and the polarity of organic solvents. However, most of these salts exhibited hypsochromic shifts in their emission peaks in the solid state when compared with those of their solution spectra. Due to unique properties of methyl orange anion as a pH indicator, two of the salts showed different color change in varying concentrations of triflic acid in common organic solvents, demonstrating their potential use as an acid sensor in methanol, acetonitrile and acetone. Highlights: ► Luminescent dicationic salts were synthesized by ring-transmutation and metathesis reactions. ► Thermal and optical properties of dicationic salts are affected by the size of anion structures. ► Due to the methyl orange counterions, some dicationic salts showed pH- sensing property

Charge ordered insulating phases of DODHT salts with octahedral anions and a new radical salt, β''-(DODHT)2TaF6

Science.gov (United States)

Nishikawa, H.; Oshio, H.; Higa, M.; Kondo, R.; Kagoshima, S.; Nakao, A.; Sawa, H.; Yasuzuka, S.; Murata, K.

2008-10-01

Physical properties of isostructural β''-(DODHT)2X [DODHT = (l,4-dioxane-2,3-diyldithio)dihydrotetrathiafulvalene; X = PF6, AsF6, and SbF6] at ambient pressure have been compared. The insulating phase of β''-(DODHT)2PF6 salt has already been revealed to be a charge ordering (CO) state by X-ray diffraction study and magnetic behavior. CO in this salt was also confirmed by the observation of satellite reflections in oscillation photograph using synchrotron radiation. Transport property of β''-(DODHT)2SbF6 salt was reinvestigated up to the pressure of 3.7 GPa applied by a cubic anvil apparatus. Although the SbF6 salt turned to be metallic above 2.0 GPa, no superconductivity was observed. In order to examine the anion size dependence of DODHT salts with octahedral anions, we prepared a new DODHT salt, β''-(DODHT)2TaF6, which has the larger counter anion compared with the previous salts. Crystal structure of this salt was isostructural to the other DODHT salts. The electrical and magnetic properties of this salt were similar to those of β''-(DODHT)2SbF6 salt.

Metal-Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities

KAUST Repository

Lin, Yen-Hung

2017-10-12

Following the unprecedented rise in photovoltaic power conversion efficiencies during the past five years, metal-halide perovskites (MHPs) have emerged as a new and highly promising class of solar-energy materials. Their extraordinary electrical and optical properties combined with the abundance of the raw materials, the simplicity of synthetic routes, and processing versatility make MHPs ideal for cost-efficient, large-volume manufacturing of a plethora of optoelectronic devices that span far beyond photovoltaics. Herein looks beyond current applications in the field of energy, to the area of large-area electronics using MHPs as the semiconductor material. A comprehensive overview of the relevant fundamental material properties of MHPs, including crystal structure, electronic states, and charge transport, is provided first. Thereafter, recent demonstrations of MHP-based thin-film transistors and their application in logic circuits, as well as bi-functional devices such as light-sensing and light-emitting transistors, are discussed. Finally, the challenges and opportunities in the area of MHPs-based electronics, with particular emphasis on manufacturing, stability, and health and environmental concerns, are highlighted.

Transfer Hydro-dehalogenation of Organic Halides Catalyzed by Ruthenium(II) Complex.

Science.gov (United States)

You, Tingjie; Wang, Zhenrong; Chen, Jiajia; Xia, Yuanzhi

2017-02-03

A simple and efficient Ru(II)-catalyzed transfer hydro-dehalogenation of organic halides using 2-propanol solvent as the hydride source was reported. This methodology is applicable for hydro-dehalogenation of a variety of aromatic halides and α-haloesters and amides without additional ligand, and quantitative yields were achieved in many cases. The potential synthetic application of this method was demonstrated by efficient gram-scale transformation with catalyst loading as low as 0.5 mol %.

Engineering of CH 3 NH 3 PbI 3 Perovskite Crystals by Alloying Large Organic Cations for Enhanced Thermal Stability and Transport Properties

KAUST Repository

Peng, Wei

2016-07-28

The number of studies on organic–inorganic hybrid perovskites has soared in recent years. However, the majority of hybrid perovskites under investigation are based on a limited number of organic cations of suitable sizes, such as methylammonium and formamidinium. These small cations easily fit into the perovskite\\'s three-dimensional (3D) lead halide framework to produce semiconductors with excellent charge transport properties. Until now, larger cations, such as ethylammonium, have been found to form 2D crystals with lead halide. Here we show for the first time that ethylammonium can in fact be incorporated coordinately with methylammonium in the lattice of a 3D perovskite thanks to a balance of opposite lattice distortion strains. This inclusion results in higher crystal symmetry, improved material stability, and markedly enhanced charge carrier lifetime. This crystal engineering strategy of balancing opposite lattice distortion effects vastly increases the number of potential choices of organic cations for 3D perovskites, opening up new degrees of freedom to tailor their optoelectronic and environmental properties.

Crystal structure of indoline alkaloids kopsinilam, kopsinine, and the salts of the latter

DEFF Research Database (Denmark)

Adizov, Sh. M.; Tashkhodzhaev, B.; Kunafiev, R. Zh.

2016-01-01

N1 in the bases and the salts. Tetrahedral hybridization of the atom N1 in indoline alkaloids favors the formation of their double salts, what is unlikely for indole and indolinine alkaloids. In the halogen double salts there is an intramolecular Н bond between one of the protons of the NH2 group......Indoline alkaloids kopsinilam and kopsinine extracted from the plant Vinca erecta have been studied by X-ray crystallography; mono and double salts of the latter alkaloid also have been examined. Experimentally determined positions of Н atoms suggest sp3 hybridization of the indoline nitrogen atom...... and the oxygen of the methoxycarbonyl group, that is absent in the mono salts and pure bases....

Bioleaching of incineration fly ash by Aspergillus niger – precipitation of metallic salt crystals and morphological alteration of the fungus

Directory of Open Access Journals (Sweden)

Tong-Jiang Xu

2014-09-01

Full Text Available This study examines the bioleaching of municipal solid waste incineration fly ash by Aspergillus niger, and its effect on the fungal morphology, the fate of the ash particles, and the precipitation of metallic salt crystals during bioleaching. The fungal morphology was significantly affected during one-step and two-step bioleaching; scanning electron microscopy revealed that bioleaching caused distortion of the fungal hyphae (with up to 10 μm hyphae diameter and a swollen pellet structure. In the absence of the fly ash, the fungi showed a linear structure (with 2–4 μm hyphae diameter. Energy-dispersive X-ray spectroscopy and X-ray diffraction confirmed the precipitation of calcium oxalate hydrate crystals at the surface of hyphae in both one-step and two-step bioleaching. Calcium oxalate precipitation affects bioleaching via the weakening of the fly ash, thus facilitating the release of other tightly bound metals in the matrix.

Fluorescent halite from Bochnia salt mine, Poland

Science.gov (United States)

Waluś, Edyta; Głąbińska, Dobrochna; Puławska, Aleksandra; Flasza, Michał; Manecki, Maciej

2016-04-01

The photoluminescence of selected halite crystals from Bochnia Salt Mine (Bochnia, Poland) were discovered in 2014. This is a result of contemporary precipitation from percolating waters. In most cases the fluorescence is observed in whole crystals or in zones of crystals. Only clear parts of transparent crystals are orange-red fluorescent in short UV light (320 nm). Chemical microanalysis by scanning electron microscopy/energy dispersive spectroscopy SEM/EDS indicates that this is activated by Mn and Pb. The concentration of Mn is similar in fluorescent and inactive salt and equals to 0.13 - 0.27 wt.%. The concentration of Pb, however, averages to 3.8 wt.% in fluorescent parts reaching only 1.9 wt.% elsewhere. There is no difference in the unit cell parameters determined by powder X-ray diffraction. The percolating waters contain some Mn (ca. 3.9 ppm) but the concentration of Pb is below the detection limits. The experiments of precipitation of halite from the solutions containing various concentrations of Mn and Pb were performed to simulate this fenomenon using solutions containing: 1 mg Pb/L and 80 mg Mn/L; 1 mg Pb/L and 0.8 mg Mn/L; 1 mg Pb/L and 0.6 mg Mn/L; and 0 mg Pb/L and 80 mg Mn/L. The results indicate that fluorescence is apparent when halite forms from solutions containing more than 0.8 mg Mn/L and more than 1 mg Pb/L. The presence of lead as co-activator is necessary requirement: Mn alone does not activate the fluorescence of halite. This is in accordance with the results of previous work (Murata et al., 1946; Sidike et al., 2002). Rock salt in the mine does not show fluorescence at all. Fluorescence of contemporary salt in Bochnia salt mine is a result of mining activity and slight, sporadic contamination with traces of Mn and Pb. This work is partially funded by AGH research grant no 11.11.140.319. Murata K. J., Smith R. L., 1946. Manganese and lead as coactivators of red fluorescence in halite, American Mineralogist, Volume 31, pages 527

Continuous Preparation of 1:1 Haloperidol-Maleic Acid Salt by a Novel Solvent-Free Method Using a Twin Screw Melt Extruder.

Science.gov (United States)

Lee, Hung Lin; Vasoya, Jaydip M; Cirqueira, Marilia de Lima; Yeh, Kuan Lin; Lee, Tu; Serajuddin, Abu T M

2017-04-03

Salts are generally prepared by acid-base reaction in relatively large volumes of organic solvents, followed by crystallization. In this study, the potential for preparing a pharmaceutical salt between haloperidol and maleic acid by a novel solvent-free method using a twin-screw melt extruder was investigated. The pH-solubility relationship between haloperidol and maleic acid in aqueous medium was first determined, which demonstrated that 1:1 salt formation between them was feasible (pH max 4.8; salt solubility 4.7 mg/mL). Extrusion of a 1:1 mixture of haloperidol and maleic acid at the extruder barrel temperature of 60 °C resulted in the formation of a highly crystalline salt. The effects of operating temperature and screw configuration on salt formation were also investigated, and those two were identified as key processing parameters. Salts were also prepared by solution crystallization from ethyl acetate, liquid-assisted grinding, and heat-assisted grinding and compared with those obtained by melt extrusion by using DSC, PXRD, TGA, and optical microscopy. While similar salts were obtained by all methods, both melt extrusion and solution crystallization yielded highly crystalline materials with identical enthalpies of melting. During the pH-solubility study, a salt hydrate form was also identified, which, upon heating, converted to anhydrate similar to that obtained by other methods. There were previous reports of the formation of cocrystals, but not salts, by melt extrusion. 1 H NMR and single-crystal X-ray diffraction confirmed that a salt was indeed formed in the present study. The haloperidol-maleic acid salt obtained was nonhygroscopic in the moisture sorption study and converted to the hydrate form only upon mixing with water. Thus, we are reporting for the first time a relatively simple and solvent-free twin-screw melt extrusion method for the preparation of a pharmaceutical salt that provides material comparable to that obtained by solution

He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth

International Nuclear Information System (INIS)

1992-01-01

Investigations in this laboratory have focused on the surface structure and dynamics of ionic insulators and on epitaxial growth onto alkali halide crystals. In the later the homoepitaxial growth of NaCl/NaCl(001) and the heteroepitaxial growth of KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been studied by monitoring the specular He scattering as a function of the coverage and by measuring the angular and energy distributions of the scattered He atoms. These data provide information on the surface structure, defect densities, island sizes and surface strain during the layer-by-layer growth. The temperature dependence of these measurements also provides information on the mobilities of the admolecules. He atom scattering is unique among surface probes because the low-energy, inert atoms are sensitive only to the electronic structure of the topmost surface layer and are equally applicable to all crystalline materials. It is proposed for the next year to exploit further the variety of combinations possible with the alkali halides in order to carry out a definitive study of epitaxial growth in the ionic insulators. The work completed so far, including measurements of the Bragg diffraction and surface dispersion at various stages of growth, appears to be exceptionally rich in detail, which is particularly promising for theoretical modeling. In addition, because epitaxial growth conditions over a wide range of lattice mismatches is possible with these materials, size effects in growth processes can be explored in great depth. Further, as some of the alkali halides have the CsCl structure instead of the NaCl structure, we can investigate the effects of the heteroepitaxy with materials having different lattice preferences. Finally, by using co-deposition of different alkali halides, one can investigate the formation and stability of alloys and even alkali halide superlattices

Environmental Effects on the Photophysics of Organic-Inorganic Halide Perovskites.

Science.gov (United States)

Galisteo-López, Juan F; Anaya, M; Calvo, M E; Míguez, H

2015-06-18

The photophysical properties of films of organic-inorganic lead halide perovskites under different ambient conditions are herein reported. We demonstrate that their luminescent properties are determined by the interplay between photoinduced activation and darkening processes, which strongly depend on the atmosphere surrounding the samples. We have isolated oxygen and moisture as the key elements in each process, activation and darkening, both of which involve the interaction with photogenerated carriers. These findings show that environmental factors play a key role in the performance of lead halide perovskites as efficient luminescent materials.

Advancement on Lead-Free Organic-Inorganic Halide Perovskite Solar Cells: A Review.

Science.gov (United States)

Sani, Faruk; Shafie, Suhaidi; Lim, Hong Ngee; Musa, Abubakar Ohinoyi

2018-06-14

Remarkable attention has been committed to the recently discovered cost effective and solution processable lead-free organic-inorganic halide perovskite solar cells. Recent studies have reported that, within five years, the reported efficiency has reached 9.0%, which makes them an extremely promising and fast developing candidate to compete with conventional lead-based perovskite solar cells. The major challenge associated with the conventional perovskite solar cells is the toxic nature of lead (Pb) used in the active layer of perovskite material. If lead continues to be used in fabricating solar cells, negative health impacts will result in the environment due to the toxicity of lead. Alternatively, lead free perovskite solar cells could give a safe way by substituting low-cost, abundant and non toxic material. This review focuses on formability of lead-free organic-inorganic halide perovskite, alternative metal cations candidates to replace lead (Pb), and possible substitutions of organic cations, as well as halide anions in the lead-free organic-inorganic halide perovskite architecture. Furthermore, the review gives highlights on the impact of organic cations, metal cations and inorganic anions on stability and the overall performance of lead free perovskite solar cells.

Imaging transport phenomena during lysozyme protein crystal growth by the hanging drop technique

Science.gov (United States)

Sethia Gupta, Anamika; Gupta, Rajive; Panigrahi, P. K.; Muralidhar, K.

2013-06-01

The present study reports the transport process that occurs during the growth of lysozyme protein crystals by the hanging drop technique. A rainbow schlieren technique has been employed for imaging changes in salt concentration. A one dimensional color filter is used to record the deflection of the light beam. An optical microscope and an X-ray crystallography unit are used to characterize the size, tetragonal shape and Bravais lattice constants of the grown crystals. A parametric study on the effect of drop composition, drop size, reservoir height and number of drops on the crystal size and quality is reported. Changes in refractive index are not large enough to create a meaningful schlieren image in the air gap between the drop and the reservoir. However, condensation of fresh water over the reservoir solution creates large changes in the concentration of NaCl, giving rise to clear color patterns in the schlieren images. These have been analyzed to obtain salt concentration profiles near the free surface of the reservoir solution as a function of time. The diffusion of fresh water into the reservoir solution at the early stages of crystal growth followed by the mass flux of salt from the bulk solution towards the free surface has been recorded. The overall crystal growth process can be classified into two regimes, as demarcated by the changes in slope of salt concentration within the reservoir. The salt concentration in the reservoir equilibrates at long times when the crystallization process is complete. Thus, transport processes in the reservoir emerge as the route to monitor protein crystal growth in the hanging drop configuration. Results show that crystal growth rate is faster for a higher lysozyme concentration, smaller drops, and larger reservoir heights.

Metal induced gap states at alkali halide/metal interface

International Nuclear Information System (INIS)

Kiguchi, Manabu; Yoshikawa, Genki; Ikeda, Susumu; Saiki, Koichiro

2004-01-01

The electronic state of a KCl/Cu(0 0 1) interface was investigated using the Cl K-edge near-edge X-ray absorption fine structure (NEXAFS). A pre-peak observed on the bulk edge onset of thin KCl films has a similar feature to the peak at a LiCl/Cu(0 0 1) interface, which originates from the metal induced gap state (MIGS). The present result indicates that the MIGS is formed universally at alkali halide/metal interfaces. The decay length of MIGS to an insulator differs from each other, mainly due to the difference in the band gap energy of alkali halide

Salt bridges: geometrically specific, designable interactions.

Science.gov (United States)

Donald, Jason E; Kulp, Daniel W; DeGrado, William F

2011-03-01

Salt bridges occur frequently in proteins, providing conformational specificity and contributing to molecular recognition and catalysis. We present a comprehensive analysis of these interactions in protein structures by surveying a large database of protein structures. Salt bridges between Asp or Glu and His, Arg, or Lys display extremely well-defined geometric preferences. Several previously observed preferences are confirmed, and others that were previously unrecognized are discovered. Salt bridges are explored for their preferences for different separations in sequence and in space, geometric preferences within proteins and at protein-protein interfaces, co-operativity in networked salt bridges, inclusion within metal-binding sites, preference for acidic electrons, apparent conformational side chain entropy reduction on formation, and degree of burial. Salt bridges occur far more frequently between residues at close than distant sequence separations, but, at close distances, there remain strong preferences for salt bridges at specific separations. Specific types of complex salt bridges, involving three or more members, are also discovered. As we observe a strong relationship between the propensity to form a salt bridge and the placement of salt-bridging residues in protein sequences, we discuss the role that salt bridges might play in kinetically influencing protein folding and thermodynamically stabilizing the native conformation. We also develop a quantitative method to select appropriate crystal structure resolution and B-factor cutoffs. Detailed knowledge of these geometric and sequence dependences should aid de novo design and prediction algorithms. Copyright © 2010 Wiley-Liss, Inc.

Electric polarization switching in an atomically thin binary rock salt structure

Science.gov (United States)

Martinez-Castro, Jose; Piantek, Marten; Schubert, Sonja; Persson, Mats; Serrate, David; Hirjibehedin, Cyrus F.

2018-01-01

Inducing and controlling electric dipoles is hindered in the ultrathin limit by the finite screening length of surface charges at metal-insulator junctions1-3, although this effect can be circumvented by specially designed interfaces4. Heterostructures of insulating materials hold great promise, as confirmed by perovskite oxide superlattices with compositional substitution to artificially break the structural inversion symmetry5-8. Bringing this concept to the ultrathin limit would substantially broaden the range of materials and functionalities that could be exploited in novel nanoscale device designs. Here, we report that non-zero electric polarization can be induced and reversed in a hysteretic manner in bilayers made of ultrathin insulators whose electric polarization cannot be switched individually. In particular, we explore the interface between ionic rock salt alkali halides such as NaCl or KBr and polar insulating Cu2N terminating bulk copper. The strong compositional asymmetry between the polar Cu2N and the vacuum gap breaks inversion symmetry in the alkali halide layer, inducing out-of-plane dipoles that are stabilized in one orientation (self-poling). The dipole orientation can be reversed by a critical electric field, producing sharp switching of the tunnel current passing through the junction.

Metal halides vapor lasers with inner reactor and small active volume.

Science.gov (United States)

Shiyanov, D. V.; Sukhanov, V. B.; Evtushenko, G. S.

2018-04-01

Investigation of the energy characteristics of copper, manganese, lead halide vapor lasers with inner reactor and small active volume 90 cm3 was made. The optimal operating pulse repetition rates, temperatures, and buffer gas pressure for gas discharge tubes with internal and external electrodes are determined. Under identical pump conditions, such systems are not inferior in their characteristics to standard metal halide vapor lasers. It is shown that the use of a zeolite halogen generator provides lifetime laser operation.

Silver halide photographic material providing an image and an unsharp mask

International Nuclear Information System (INIS)

Broadhead, P.; Farnell, G.C.

1981-01-01

Desirable edge effects are produced by normal imagewise exposure and processing of a sensitive radiographic film comprising a transparent film support bearing a layer of a direct-positive silver halide emulsion and a layer of a negative silver halide emulsion and wherein the film comprises means to reduce crossover between the two emulsion layers, one of said emulsion layers being adapted to record a primary image and the other being adapted to record an unsharp mask image. (author)

Monocrystalline halide perovskite nanostructures for optoelectronic applications

NARCIS (Netherlands)

Khoram, P.

2018-01-01

Halide perovskites are a promising class of materials for incorporation in optoelectronics with higher efficiency and lower cost. The solution processability of these materials provides unique opportunities for simple nanostructure fabrication. In the first half of the thesis (chapter 2 and 3) we

Vibrational Spectra of Discrete UO22+ Halide Complexes in the Gas Phase

International Nuclear Information System (INIS)

Groenewold, G.S.; Van Stipdonk, Michael J.; Oomens, Jos; De Jong, Wibe A.; Gresham, Garold L.; Mcilwain, Michael

2010-01-01

The intrinsic binding of halide ions to the metal center in the uranyl molecule is a topic of ongoing research interest in both the actinide separations and theoretical communities. Investigations of structure in the condensed phases is frequently obfuscated by solvent interactions that can alter ligand binding and spectroscopic properties. The approach taken in this study is to move the uranyl halide complexes into the gas phase where they are free from solvent interactions, and then interrogate their vibrational spectroscopy using infrared multiple photon dissociation (IRMPD). The spectra of cationic coordination complexes having the composition (UO 2 (X)(ACO) 3 ) + (where X = F, Cl, Br and I; ACO = acetone) were acquired using electrospray for ion formation, and monitoring the ion signal from the photoelimination of ACO ligands. The studies showed that the asymmetric ν 3 UO 2 frequency was insensitive to halide identity as X was varied from Cl to I, suggesting that in these pseudo-octahedral complexes, changing the nucleophilicity of the halide did not appreciably alter its binding in the complex. The ν 3 peak in the spectrum of the F-containing complex was 9 cm -1 lower indicating stronger coordination in this complex. Similarly the ACO carbonyl stretches showed that the C=O frequency was relatively insensitive to the identity of the halide, although a modest shift to higher wavenumber was seen for the complexes with the more nucleophilic anions, consistent with the idea that they loosen solvent binding. Surprisingly, the ν 1 stretch was activated when the softer anions Cl, Br and I were present in the complexes. IR studies of the anionic complexes (UO 2 X 3 ) - (where X = Cl - , Br - and I - ) compared the ν 3 UO 2 modes versus halide, and showed that the ν 3 values decreased with increasing anion nucleophilicity. This observation was consistent with DFT calculations that indicated that (UO 2 X 2 ) - -X, and (UO 2 X 2 )·-X - dissociation energies

Observation of Quantum Confinement in Monodisperse Methylammonium Lead Halide Perovskite Nanocrystals Embedded in Mesoporous Silica.

Science.gov (United States)

Malgras, Victor; Tominaka, Satoshi; Ryan, James W; Henzie, Joel; Takei, Toshiaki; Ohara, Koji; Yamauchi, Yusuke

2016-10-13

Hybrid organic-inorganic metal halide perovskites have fascinating electronic properties and have already been implemented in various devices. Although the behavior of bulk metal halide perovskites has been widely studied, the properties of perovskite nanocrystals are less well-understood because synthesizing them is still very challenging, in part because of stability. Here we demonstrate a simple and versatile method to grow monodisperse CH 3 NH 3 PbBr x I x-3 perovskite nanocrystals inside mesoporous silica templates. The size of the nanocrystal is governed by the pore size of the templates (3.3, 3.7, 4.2, 6.2, and 7.1 nm). In-depth structural analysis shows that the nanocrystals maintain the perovskite crystal structure, but it is slightly distorted. Quantum confinement was observed by tuning the size of the particles via the template. This approach provides an additional route to tune the optical bandgap of the nanocrystal. The level of quantum confinement was modeled taking into account the dimensions of the rod-shaped nanocrystals and their close packing inside the channels of the template. Photoluminescence measurements on CH 3 NH 3 PbBr clearly show a shift from green to blue as the pore size is decreased. Synthesizing perovskite nanostructures in templates improves their stability and enables tunable electronic properties via quantum confinement. These structures may be useful as reference materials for comparison with other perovskites, or as functional materials in all solid-state light-emitting diodes.

Thermal-gradient migration of brine inclusions in salt

International Nuclear Information System (INIS)

Yagnik, S.K.

1982-02-01

It has been proposed that the high level nuclear waste be buried deep underground in a suitable geologic formation. Natural salt deposits have been under active consideration as one of the geologic formations where a nuclear waste repository may be built in future. The salt deposits, however, are known to contain a small amount (about 0.5 vol.%) of water in the form of brine inclusions which are dispersed throughout the medium. The temperature gradients imposed by the heat generating nuclear waste will mobilize these brine inclusions. It is important to know the rate and the amount of brine accumulating at the waste packages to properly evaluate the performance of a nuclear waste repository. An extensive experimental investigation of the migration velocities of brine inclusions in synthetic single crystals of NaCl and in polycrystalline natural salt crystals has been conducted. The results show that in a salt repository the brine inclusions within a grain would move with the diffusion controlled velocities. The brine reaching a grain boundary may be swept across, if the thermal gradient is high enough. Grain boundaries in polycrystalline rock salt are apparently quite weak and open up due to drilling the hole for a waste canister and to the thermal stresses which accompany the thermal gradient produced by the heat generating waste. The enhanced porosity allows the water reaching the grain boundary to escape by a vapor transport process

Electrochemically reduced titanocene dichloride as a catalyst of reductive dehalogenation of organic halides

International Nuclear Information System (INIS)

Magdesieva, Tatiana V.; Graczyk, Magdalena; Vallat, Alain; Nikitin, Oleg M.; Demyanov, Petr I.; Butin, Kim P.; Vorotyntsev, Mikhail A.

2006-01-01

We have studied a reaction between the reduced form of titanocene dichloride (Cp 2 TiCl 2 ) and a group of organic halides: benzyl derivatives (4-X-C 6 H 4 CH 2 Cl, X = H, NO 2 , CH 3 ; 4-X-C 6 H 4 CH 2 Br, X = H, NO 2 , PhC(O); 4-X-C 6 H 4 CH 2 SCN, X = H, NO 2 ) as well as three aryl halides (4-NO 2 C 6 H 4 Hal, Hal = Cl, Br; 4-CH 3 O-C 6 H 4 Cl). It has been shown that the electrochemical reduction of Cp 2 TiCl 2 in the presence of these benzyl halides leads to a catalytic cycle resulting in the reductive dehalogenation of these organic substrates to yield mostly corresponding toluene derivatives as the main product. No dehalogenation has been observed for aryl derivatives. Based on electrochemical data and digital simulation, possible schemes of the catalytic process have been outlined. For non-substituted benzyl halides halogen atom abstraction is a key step. For the reaction of nitrobenzyl halides the complexation of Ti(III) species with the nitro group takes place, with the electron transfer from Ti(III) to this group (owing to its highest coefficient in LUMO of the nitro benzyl halide) followed by an intramolecular dissociative electron redistribution in the course of the heterolytic C-Hal bond cleavage. The results for reduced titanocene dichloride centers immobilized inside a polymer film showed that the catalytic reductive dehalogenation of the p-nitrobenzyl chloride does occur but with a low efficiency because of the partial deactivation of the film due to the blocking of the electron charge transport between the electrode and catalytic centers

Electrochemically reduced titanocene dichloride as a catalyst of reductive dehalogenation of organic halides

Energy Technology Data Exchange (ETDEWEB)

Magdesieva, Tatiana V. [Department Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation)]. E-mail: tvm@org.chem.msu.ru; Graczyk, Magdalena [LSEO-UMR 5188 CNRS, Universite de Bourgogne, Dijon (France); Vallat, Alain [LSEO-UMR 5188 CNRS, Universite de Bourgogne, Dijon (France); Nikitin, Oleg M. [Department Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation); Demyanov, Petr I. [Department Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation); Butin, Kim P. [Department Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation); Vorotyntsev, Mikhail A. [LSEO-UMR 5188 CNRS, Universite de Bourgogne, Dijon (France)]. E-mail: MV@u-bourgogne.fr

2006-11-12

We have studied a reaction between the reduced form of titanocene dichloride (Cp{sub 2}TiCl{sub 2}) and a group of organic halides: benzyl derivatives (4-X-C{sub 6}H{sub 4}CH{sub 2}Cl, X = H, NO{sub 2}, CH{sub 3}; 4-X-C{sub 6}H{sub 4}CH{sub 2}Br, X = H, NO{sub 2}, PhC(O); 4-X-C{sub 6}H{sub 4}CH{sub 2}SCN, X = H, NO{sub 2}) as well as three aryl halides (4-NO{sub 2}C{sub 6}H{sub 4}Hal, Hal = Cl, Br; 4-CH{sub 3}O-C{sub 6}H{sub 4}Cl). It has been shown that the electrochemical reduction of Cp{sub 2}TiCl{sub 2} in the presence of these benzyl halides leads to a catalytic cycle resulting in the reductive dehalogenation of these organic substrates to yield mostly corresponding toluene derivatives as the main product. No dehalogenation has been observed for aryl derivatives. Based on electrochemical data and digital simulation, possible schemes of the catalytic process have been outlined. For non-substituted benzyl halides halogen atom abstraction is a key step. For the reaction of nitrobenzyl halides the complexation of Ti(III) species with the nitro group takes place, with the electron transfer from Ti(III) to this group (owing to its highest coefficient in LUMO of the nitro benzyl halide) followed by an intramolecular dissociative electron redistribution in the course of the heterolytic C-Hal bond cleavage. The results for reduced titanocene dichloride centers immobilized inside a polymer film showed that the catalytic reductive dehalogenation of the p-nitrobenzyl chloride does occur but with a low efficiency because of the partial deactivation of the film due to the blocking of the electron charge transport between the electrode and catalytic centers.

Direct ToF-SIMS analysis of organic halides and amines on TLC plates

Energy Technology Data Exchange (ETDEWEB)

Parent, Alexander A. [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States); Anderson, Thomas M. [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States); Michaelis, David J. [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States); Jiang, Guilin [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States); Savage, Paul B. [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States); Linford, Matthew R. [Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602 (United States)]. E-mail: mrlinford@chem.byu.edu

2006-07-30

It has been reported that: 'direct analysis of thin layer chromatography (TLC) plates with secondary ion mass spectrometry (SIMS) yields no satisfactory results' (J. Chromatogr. A 1084 (2005) 113-118). While this statement appears to be true in general, we have identified two important classes of compounds, organic halides and amines, that appear to yield to such direct analyses. For example, five organic halides with diverse structures were eluted on normal phase TLC plates. In all cases the halide signals in the negative ion time-of-flight secondary ion mass spectrometry (ToF-SIMS) spectra were notably stronger than the background signals. Similarly, a series of five organic amines with diverse structures were directly analyzed by positive ion ToF-SIMS. In all but one of the spectra characteristic, and sometimes even quasi-molecular ions, were observed. Most likely, the good halide ion yields are largely a function of the electronegativity of the halogens. We also propose that direct analysis of amines on normal phase silica gel is facilitated by the acidity, i.e., proton donation, of surface silanol groups.

Direct ToF-SIMS analysis of organic halides and amines on TLC plates

International Nuclear Information System (INIS)

Parent, Alexander A.; Anderson, Thomas M.; Michaelis, David J.; Jiang, Guilin; Savage, Paul B.; Linford, Matthew R.

2006-01-01

It has been reported that: 'direct analysis of thin layer chromatography (TLC) plates with secondary ion mass spectrometry (SIMS) yields no satisfactory results' (J. Chromatogr. A 1084 (2005) 113-118). While this statement appears to be true in general, we have identified two important classes of compounds, organic halides and amines, that appear to yield to such direct analyses. For example, five organic halides with diverse structures were eluted on normal phase TLC plates. In all cases the halide signals in the negative ion time-of-flight secondary ion mass spectrometry (ToF-SIMS) spectra were notably stronger than the background signals. Similarly, a series of five organic amines with diverse structures were directly analyzed by positive ion ToF-SIMS. In all but one of the spectra characteristic, and sometimes even quasi-molecular ions, were observed. Most likely, the good halide ion yields are largely a function of the electronegativity of the halogens. We also propose that direct analysis of amines on normal phase silica gel is facilitated by the acidity, i.e., proton donation, of surface silanol groups

High-Purity Hybrid Organolead Halide Perovskite Nanoparticles Obtained by Pulsed-Laser Irradiation in Liquid

KAUST Repository

Amendola, Vincenzo

2016-11-17

Nanoparticles of hybrid organic-inorganic perovskites have attracted a great deal of attention due to their variety of optoelectronic properties, their low cost, and their easier integration into devices with complex geometry, compared with microcrystalline, thin-film, or bulk metal halides. Here we present a novel one-step synthesis of organolead bromide perovskite nanocrystals based on pulsed-laser irradiation in a liquid environment (PLIL). Starting from a bulk CHNHPbBr crystal, our PLIL procedure does not involve the use of high-boiling-point polar solvents or templating agents, and runs at room temperature. The resulting nanoparticles are characterized by high crystallinity and are completely free of any microscopic product or organic coating layer. We also demonstrate the straightforward inclusion of laser-generated perovskite nanocrystals in a polymeric matrix to form a nanocomposite with single- and two-photon luminescence properties.

Study on Mechanical Features of Brazilian Splitting Fatigue Tests of Salt Rock

Directory of Open Access Journals (Sweden)

Weichao Wang

2016-01-01

Full Text Available The microtest, SEM, was carried out to study the fracture surface of salt rock after the Brazilian splitting test and splitting fatigue test were carried out with a servo-controlled test machine RMT-150B. The results indicate that the deviation of using the tablet splitting method is larger than that of using steel wire splitting method, in Brazilian splitting test of salt rock, when the conventional data processing method is adopted. There are similar deformation features in both the conventional splitting tests and uniaxial compression tests. The stress-strain curves include compaction, elasticity, yielding, and failure stage. Both the vertical deformation and horizontal deformation of splitting fatigue tests under constant average loading can be divided into three stages of “loosening-tightness-loosening.” The failure modes of splitting fatigue tests under the variational average loading are not controlled by the fracturing process curve of the conventional splitting tests. The deformation extent of fatigue tests under variational average loading is even greater than that of conventional splitting test. The tensile strength of salt rock has a relationship with crystallization conditions. Tensile strength of thick crystal salt rock is lower than the bonded strength of fine-grain crystals.

Salt-occluded zeolite waste forms: Crystal structures and transformability

International Nuclear Information System (INIS)

Richardson, J.W. Jr.

1996-01-01

Neutron diffraction studies of salt-occluded zeolite and zeolite/glass composite samples, simulating nuclear waste forms loaded with fission products, have revealed complex structures, with cations assuming the dual roles of charge compensation and occlusion (cluster formation). These clusters roughly fill the 6--8 angstrom diameter pores of the zeolites. Samples are prepared by equilibrating zeolite-A with complex molten Li, K, Cs, Sr, Ba, Y chloride salts, with compositions representative of anticipated waste systems. Samples prepared using zeolite 4A (which contains exclusively sodium cations) as starting material are observed to transform to sodalite, a denser aluminosilicate framework structure, while those prepared using zeolite 5A (sodium and calcium ions) more readily retain the zeolite-A structure. Because the sodalite framework pores are much smaller than those of zeolite-A, clusters are smaller and more rigorously confined, with a correspondingly lower capacity for waste containment. Details of the sodalite structures resulting from transformation of zeolite-A depend upon the precise composition of the original mixture. The enhanced resistance of salt-occluded zeolites prepared from zeolite 5A to sodalite transformation is thought to be related to differences in the complex chloride clusters present in these zeolite mixtures. Data relating processing conditions to resulting zeolite composition and structure can be used in the selection of processing parameters which lead to optimal waste forms

Optically pumped lasing in single crystals of organometal halide perovskites prepared by cast-capping method

Energy Technology Data Exchange (ETDEWEB)

Nguyen, Van-Cao; Katsuki, Hiroyuki; Yanagi, Hisao, E-mail: yanagi@ms.naist.jp [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), 8916-5 Takayama, Ikoma, Nara 630-0192 (Japan); Sasaki, Fumio [Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

2016-06-27

A simple “cast-capping” method is adopted to prepare single-crystal perovskites of methyl ammonium lead bromide (CH{sub 3}NH{sub 3}PbBr{sub 3}). By capping a CH{sub 3}NH{sub 3}PbBr{sub 3} solution casted on one substrate with another substrate such as glass, mica, and distributed Bragg reflector (DBR), the slow evaporation of solvent enables large-size cubic crystals to grow between the two substrates. Under optical pumping, edge-emitting lasing is observed based on Fabry–Pérot resonation between parallel side facets of a strip-shaped crystal typically with a lateral cavity length of a few tens of μm. On the other hand, vertical-cavity surface-emitting lasing (VCSEL) is obtained from a planar crystal grown between two DBRs with a cavity thickness of a few μm. Simultaneous detection of those edge- and surface-emissions reveals that the threshold excitation fluence of VCSEL is higher than that of the edge-emitting lasing due to thickness gradient in the planar crystal.

Retrograde solubility of formamidinium and methylammonium lead halide perovskites enabling rapid single crystal growth

KAUST Repository

Saidaminov, Makhsud I.

2015-10-20

Here we show the retrograde solubility of various hybrid perovskites through the correct choice of solvent(s) and report their solubility curves. Retrograde solubility enables to develop inverse temperature crystallization of FAPbX3 (FA = HC(NH2)2+, X = Br−/I−). FAPbI3 crystals exhibit a 1.4 eV bandgap – considerably narrower than their polycrystalline counterparts.

Retrograde solubility of formamidinium and methylammonium lead halide perovskites enabling rapid single crystal growth

KAUST Repository

Saidaminov, Makhsud I.; Abdelhady, Ahmed L.; Maculan, Giacomo; Bakr, Osman

2015-01-01

Here we show the retrograde solubility of various hybrid perovskites through the correct choice of solvent(s) and report their solubility curves. Retrograde solubility enables to develop inverse temperature crystallization of FAPbX3 (FA = HC(NH2)2+, X = Br−/I−). FAPbI3 crystals exhibit a 1.4 eV bandgap – considerably narrower than their polycrystalline counterparts.

Using Aspen simulation package to determine solubility of mixed salts in TRU waste evaporator bottoms

Energy Technology Data Exchange (ETDEWEB)

Hatchell, J.L.

1998-03-01

Nitric acid from plutonium process waste is a candidate for waste minimization by recycling. Process simulation software packages, such as Aspen, are valuable tools to estimate how effective recovery processes can be, however, constants in equations of state for many ionic components are not in their data libraries. One option is to combine single salt solubility`s in the Aspen model for mixed salt system. Single salt solubilities were regressed in Aspen within 0.82 weight percent of literature values. These were combined into a single Aspen model and used in the mixed salt studies. A simulated nitric acid waste containing mixed aluminum, calcium, iron, magnesium and sodium nitrate was tested to determine points of solubility between 25 and 100 C. Only four of the modeled experimental conditions, at 50 C and 75 C, produced a saturated solution. While experimental results indicate that sodium nitrate is the first salt to crystallize out, the Aspen computer model shows that the most insoluble salt, magnesium nitrate, the first salt to crystallize. Possible double salt formation is actually taking place under experimental conditions, which is not captured by the Aspen model.

Local coordination of polyvalent metal ions in molten halide mixtures

International Nuclear Information System (INIS)

Akdeniz, Z.; Tosi, M.P.

1989-07-01

Ample experimental evidence is available in the literature on the geometry and the stability of local coordination for polyvalent metal ions in molten mixtures of their halides with alkali halides. Recent schemes for classifying this evidence are discussed. Dissociation of tetrahedral halocomplexes in good ionic systems can be viewed as a classical Mott problem of bound-state stability in a conducting matrix. More generally, structural coordinates can be constructed from properties of the component elements, to separate out systems with long-lived fourfold or sixfold coordination and to distinguish between these. (author). 11 refs, 1 fig

Thallous and cesium halide materials for use in cryogenic applications

International Nuclear Information System (INIS)

Lawless, W.N.

1983-01-01

Certain thallous and cesium halides, either used alone or in combination with other ceramic materials, are provided in cryogenic applications such as heat exchange material for the regenerator section of a closed-cycle cryogenic refrigeration section, as stabilizing coatings for superconducting wires, and as dielectric insulating materials. The thallous and cesium halides possess unusually large specific heats at low temperatures, have large thermal conductivities, are nonmagnetic, and are nonconductors of electricity. They can be formed into a variety of shapes such as spheres, bars, rods, or the like and can be coated or extruded onto substrates or wires. (author)

Alkali Halide Microstructured Optical Fiber for X-Ray Detection

Science.gov (United States)

DeHaven, S. L.; Wincheski, R. A.; Albin, S.

2014-01-01

Microstructured optical fibers containing alkali halide scintillation materials of CsI(Na), CsI(Tl), and NaI(Tl) are presented. The scintillation materials are grown inside the microstructured fibers using a modified Bridgman-Stockbarger technique. The x-ray photon counts of these fibers, with and without an aluminum film coating are compared to the output of a collimated CdTe solid state detector over an energy range from 10 to 40 keV. The photon count results show significant variations in the fiber output based on the materials. The alkali halide fiber output can exceed that of the CdTe detector, dependent upon photon counter efficiency and fiber configuration. The results and associated materials difference are discussed.

Origins of carbonate spherulites: Implications for Brazilian Aptian pre-salt reservoir

Science.gov (United States)

Chafetz, Henry; Barth, Jennifer; Cook, Megan; Guo, Xuan; Zhou, Jie

2018-03-01

Spherulites, spherical to elliptical allochems composed of crystals radiating from a common core, investigated from a variety of depositional settings, e.g., hot springs, ambient water temperature geyser, tufa, and caliche, are all composed of a fine-grained nucleus made-up of carbonate encrusted bacterial bodies, biofilms, and/or EPS and surrounded by a cortex of radiating crystals of either aragonite or calcite. The microbes and their by-products in the nucleus induced the precipitation of carbonate, overcoming the inhibition to initiate crystal formation. The enveloping radiating crystals comprising aragonitic cortices tended to grow abiotically producing well-formed euhedral crystals with a paucity of included bacterial fossils. Whereas those cortical crystals made-up of calcite commonly contained bacterial fossils, indicating that the bacterial colonies contributed to the calcitic cortical crystal precipitation. Similar spherulites form a thick, widespread accumulation in the Aptian Pre-Salt lacustrine deposits in the Campos Basin, offshore Brazil. As with the travertine, tufa, and caliche spherulites, the Pre-Salt spherulites most likely initiated carbonate precipitation around bacterial colonies and/or their bioproducts, probably while afloat in a lacustrine water column before settling to the water-sediment interface. Absence of inter-spherulite sediment and the spherulite-to-spherulite compaction indicate that cortical crystal growth continued while the spherulites were at the sediment-water interface rather than displacively within a sediment.

Determination of the structural phase and octahedral rotation angle in halide perovskites

Science.gov (United States)

dos Reis, Roberto; Yang, Hao; Ophus, Colin; Ercius, Peter; Bizarri, Gregory; Perrodin, Didier; Shalapska, Tetiana; Bourret, Edith; Ciston, Jim; Dahmen, Ulrich

2018-02-01

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurement of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). The approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.

Bile salt receptor complex activates a pathogenic type III secretion system

Science.gov (United States)

Li, Peng; Rivera-Cancel, Giomar; Kinch, Lisa N; Salomon, Dor; Tomchick, Diana R; Grishin, Nick V; Orth, Kim

2016-01-01

Bile is an important component of the human gastrointestinal tract with an essential role in food absorption and antimicrobial activities. Enteric bacterial pathogens have developed strategies to sense bile as an environmental cue to regulate virulence genes during infection. We discovered that Vibrio parahaemolyticus VtrC, along with VtrA and VtrB, are required for activating the virulence type III secretion system 2 in response to bile salts. The VtrA/VtrC complex activates VtrB in the presence of bile salts. The crystal structure of the periplasmic domains of the VtrA/VtrC heterodimer reveals a β-barrel with a hydrophobic inner chamber. A co-crystal structure of VtrA/VtrC with bile salt, along with biophysical and mutational analysis, demonstrates that the hydrophobic chamber binds bile salts and activates the virulence network. As part of a family of conserved signaling receptors, VtrA/VtrC provides structural and functional insights into the evolutionarily conserved mechanism used by bacteria to sense their environment. DOI: http://dx.doi.org/10.7554/eLife.15718.001 PMID:27377244

Bile salt receptor complex activates a pathogenic type III secretion system

Energy Technology Data Exchange (ETDEWEB)

Li, Peng; Rivera-Cancel, Giomar; Kinch, Lisa N.; Salomon, Dor; Tomchick, Diana R.; Grishin, Nick V.; Orth, Kim

2016-07-05

Bile is an important component of the human gastrointestinal tract with an essential role in food absorption and antimicrobial activities. Enteric bacterial pathogens have developed strategies to sense bile as an environmental cue to regulate virulence genes during infection. We discovered thatVibrio parahaemolyticusVtrC, along with VtrA and VtrB, are required for activating the virulence type III secretion system 2 in response to bile salts. The VtrA/VtrC complex activates VtrB in the presence of bile salts. The crystal structure of the periplasmic domains of the VtrA/VtrC heterodimer reveals a β-barrel with a hydrophobic inner chamber. A co-crystal structure of VtrA/VtrC with bile salt, along with biophysical and mutational analysis, demonstrates that the hydrophobic chamber binds bile salts and activates the virulence network. As part of a family of conserved signaling receptors, VtrA/VtrC provides structural and functional insights into the evolutionarily conserved mechanism used by bacteria to sense their environment.

Solvation structures of lithium halides in methanol–water mixtures

International Nuclear Information System (INIS)

Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.

2015-01-01

Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well

Effects of temperature, temperature gradients, stress, and irradiation on migration of brine inclusions in a salt repository

International Nuclear Information System (INIS)

Jenks, G.H.

1979-07-01

Available experimental and theoretical information on brine migration in bedded salt are reviewed and analyzed. The effects of temperature, thermal gradients, stress, irradiation, and pressure in a salt repository are among the factors considered. The theoretical and experimental (with KCl) results of Anthony and Cline were used to correlate and explain the available data for rates of brine migration at temperatures up to 250 0 C in naturally occurring crystals of bedded salt from Lyons and Hutchinson, Kansas. Considerations of the effects of stressing crystals of bedded salt on the migratin properties of brine inclusions within the crystals led to the conclusion that the most probable effects are a small fractional increase in the solubility of the salt within the liquid and a concomitant and equal fractional increase in the rate of the thermal gradient-induced migration of the brine. The greatest uncertainty relative to the prediction of rates of migration of brine into a waste emplacement cavity in bedded salt is associated with questions concerning the effects of the grain boundaries (within the aggregates of single crystals which comprise a bedded salt deposit) on brine migration through the deposit. The results of some of the estimates of rates and total amounts of brine inflow to HLW and SURF waste packages emplaced in bedded salt were included to illustrate the inflow volumes which might occur in a repository. The results of the brine inflow estimates for 10-year-old HLW emplaced at 150 kW/acre indicated inflow rates starting at 0.7 liter/year and totaling 12 liters at 30 years after emplacement. The results of the estimates for 10-year-old PWR SURF emplaced at 60 kW/acre indicated a constant inflow of 0.035 liter/year for the first 35 years after emplacement

On halide derivatives of rare-earth metal(III) oxidomolybdates(VI) and -tungstates(VI)

International Nuclear Information System (INIS)

Schleid, Thomas; Hartenbach, Ingo

2016-01-01

Halide derivatives of rare-earth metal(III) oxidomolybdates(VI) have been investigated comprehensively over the last decade comprising the halogens fluorine, chlorine, and bromine. Iodide-containing compounds are so far unknown. The simple composition REXMoO 4 (RE=rare-earth element, X=halogen) is realized for X=F almost throughout the complete lanthanide series as well as for yttrium. While ytterbium and lutetium do not form any fluoride derivative, for lanthanum, only a fluoride-deprived compound with the formula La 3 FMo 4 O 16 is realized. Moreover, molybdenum-rich compounds with the formula REXMo 2 O 7 are also known for yttrium and the smaller lanthanoids. For X=Cl the composition REClMoO 4 is known for yttrium and the whole lanthanide series, although, four different structure types were identified. Almost the same holds for X=Br, however, only two different structure types are realized in this class of compounds. In the case of halide derivatives of rare-earth metal(III) oxidotungstates(VI) the composition REXWO 4 is found for chlorides and bromides only, so far. Due to the similar size of Mo 6+ and W 6+ cations, the structures found for the tungstates are basically the same as for the molybdates. With the larger lanthanides, the representatives for both chloride and bromide derivates exhibit similar structural motifs as seen in the molybdates, however, the crystal structure cannot be determined reliably. In case of the smaller lanthanoids, the chloride derivatives are isostructural with the respective molybdates, although the existence ranges differ slightly. The same is true for rare-earth metal(III) bromide oxidotungstates(VI).

Mucins and calcium phosphate precipitates additively stimulate cholesterol crystallization

NARCIS (Netherlands)

van den Berg, A. A.; van Buul, J. D.; Tytgat, G. N.; Groen, A. K.; Ostrow, J. D.

1998-01-01

Human biliary mucin and calcium binding protein (CBP) influence formation of both calcium salt precipitates and cholesterol crystals and colocalize in the center of cholesterol gallstones. We investigated how physiological concentrations of these proteins regulate cholesterol crystallization in

L-Cysteine halogenides: A new family of salts with an L-cysteine⋯L-cysteinium dimeric cation

Science.gov (United States)

Ghazaryan, V. V.; Minkov, V. S.; Boldyreva, E. V.; Petrosyan, A. M.

2016-10-01

Two L-cysteinium-halogenides with (L-cysteine···L-cysteinium) dimeric cations have been obtained, (L-Cys⋯L-Cys+)·Cl-, and (L-Cys⋯L-Cys+)·Br-. Both salts crystallize in monoclinic space group P21. Although these salts have the same dimeric cations and isotypical halogen anions, crystal packing is different. The main difference between the two salts rests in the conformation of (L-Cys⋯L-Cys+) dimeric cation, which also differs from that of the dimeric cation in the previously reported compound L-Cys+(L-Cys⋯L-Cys+)·F-·(F-⋯HF). The dimeric cation is formed by a very short O-H⋯O hydrogen bond with d(O···O) of 2.449(2) Å and 2.435(11) Å in the chloride and bromide, respectively. In addition to crystal structure analysis, Infrared and Raman spectra have been registered and discussed with a particular focus on intermolecular interactions. The L-Cys+·Br-·H2O salt with a simple L-cysteinium cation was also obtained and the crystal structure solved. It resembles its chloride analogue, L-Cys+·Cl-·H2O.

Hydrological methods preferentially recover cesium from nuclear waste salt cake

International Nuclear Information System (INIS)

Brooke, J.N.; Hamm, L.L.

1997-01-01

The Savannah River Site is treating high level radioactive waste in the form of insoluble solids (sludge), crystallized salt (salt cake), and salt solutions. High costs and operational concerns have prompted DOE to look for ways to improve the salt cake treatment process. A numerical model was developed to evaluate the feasibility of pump and treat technology for extracting cesium from salt cake. A modified version of the VAM3DCG code was used to first establish a steady-state flow field, then to simulate 30 days of operation. Simulation results suggest that efficient cesium extraction can be obtained with low displacement volumes. The actual extraction process will probably be less impressive because of nonuniform properties. 2 refs., 2 figs

Studies on radiation-sensitive nonsilver halide materials, (1)

International Nuclear Information System (INIS)

Komizu, Hideo; Honda, Koichi; Yabe, Akira; Kawasaki, Masami; Fujii, Etsuo

1978-01-01

In order to discover new radiation-sensitive nonsilver halide materials, the coloration based on the formation of Stenhouse salts was studied in the following three systems: (a) furfural-amine/HCl aq/methanol solution, (b) furfural-amine/polyhalogenide/PMMA matrix, (c) furfural-amine/PVC matrix. Firstly, forty-five aromatic amines were surveyed to find out the amines suitable for the color precursors (reactant from furfural and amine) in the system (a). As a result, the five amines, which gave the precursors in good yields by the reaction with furfural, were selected: m-nitroaniline, N-methylaniline, m-methyl-N-methylaniline, aniline, and o-methoxyaniline. Secondly, the coloration induced by electron beam bombardment was studied in the systems (b) and (c) containing the color precursors (the reactants from these amines and furfural). Although the PMMA films containing the color precursors and polyhalogenides were sensitive to electron beam, they were not stable when standing under daylight at room temperature. The PVC films containing the color precursors were very stable and colored to reddish yellow (lambda sub(max) 498 - 545 nm) by electron beam bombardment. The PVC film containing N-methylaniline-furfural was the most sensitive and the increase in absorbance at 498 nm was 0.78 by electron beam bombardment of 60 kV - 7.5 x 10 -7 C/cm 2 . A good linear relationship existed between the degree of coloration and the amounts of electron beam bombardment in the range from 0 to 10 -6 C/cm 2 . (author)

Electron detachment energies in high-symmetry alkali halide solvated-electron anions

Science.gov (United States)

Anusiewicz, Iwona; Berdys, Joanna; Simons, Jack; Skurski, Piotr

2003-07-01

We decompose the vertical electron detachment energies (VDEs) in solvated-electron clusters of alkali halides in terms of (i) an electrostatic contribution that correlates with the dipole moment (μ) of the individual alkali halide molecule and (ii) a relaxation component that is related to the polarizability (α) of the alkali halide molecule. Detailed numerical ab initio results for twelve species (MX)n- (M=Li,Na; X=F,Cl,Br; n=2,3) are used to construct an interpolation model that relates the clusters' VDEs to their μ and α values as well as a cluster size parameter r that we show is closely related to the alkali cation's ionic radius. The interpolation formula is then tested by applying it to predict the VDEs of four systems [i.e., (KF)2-, (KF)3-, (KCl)2-, and (KCl)3-] that were not used in determining the parameters of the model. The average difference between the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4% (for the twelve species studied). It is concluded that one can easily estimate the VDE of a given high-symmetry solvated electron system by employing the model put forth here if the α, μ and cation ionic radii are known. Alternatively, if VDEs are measured for an alkali halide cluster and the α and μ values are known, one can estimate the r parameter, which, in turn, determines the "size" of the cluster anion.

Methyl halide fluxes from tropical plants under controlled radiation and temperature regimes

Science.gov (United States)

Blei, Emanuel; Yokouchi, Yoko; Saito, Takuya; Nozoe, Susumu

2015-04-01

Methyl halides (CH3Cl, CH3Br, CH3I) contribute significantly to the halogen burden of the atmosphere and have the potential to influence the stratospheric ozone layer through their catalytic effect in the Chapman cycle. As such they have been studied over the years, and many plants and biota have been examined for their potential to act as a source of these gases. One of the potentially largest terrestrial sources identified was tropical vegetation such as tropical ferns and Dipterocarp trees. Most of these studies concentrated on the identification and quantification of such fluxes rather than their characteristics and often the chambers used in these studies were either opaque or only partially transparent to the full solar spectrum. Therefore it is not certain to which degree emissions of methyl halides are innate to the plants and how much they might vary due to radiation or temperature conditions inside the enclosures. In a separate development it had been proposed that UV-radiation could cause live plant materials to be become emitters of methane even under non-anoxic conditions. As methane is chemically very similar to methyl halides and had been proposed to be produced from methyl-groups ubiquitously found in plant cell material there is a relatively good chance that such a production mechanism would also apply to methyl halides. To test whether radiation can affect elevated emissions of methyl halides from plant materials and to distinguish this from temperature effects caused by heat build-up in chambers a set of controlled laboratory chamber enclosures under various radiation and temperature regimes was conducted on four different tropical plant species (Magnolia grandiflora, Cinnamonum camphora, Cyathea lepifera, Angiopteris lygodiifolia), the latter two of which had previously been identified as strong methyl halide emitters. Abscised leaf samples of these species were subjected to radiation treatments such UV-B, UV-A and broad spectrum radiation

Thermal battery. [solid metal halide electrolytes with enhanced electrical conductance after a phase transition

Science.gov (United States)

Carlsten, R.W.; Nissen, D.A.

1973-03-06

The patent describes an improved thermal battery whose novel design eliminates various disadvantages of previous such devices. Its major features include a halide cathode, a solid metal halide electrolyte which has a substantially greater electrical conductance after a phase transition at some temperature, and a means for heating its electrochemical cells to activation temperature.

A study on the localized corrosion of cobalt in bicarbonate solutions containing halide ions

Energy Technology Data Exchange (ETDEWEB)

Gallant, Danick [Departement de Biologie, Chimie et Sciences de la Sante, Universite du Quebec a Rimouski, 300, Allee des Ursulines, Rimouski, Que., G5L 3A1 (Canada); Departement de Chimie, Universite Laval, Quebec, Que., G1K 7P4 (Canada); Simard, Stephan [Departement de Biologie, Chimie et Sciences de la Sante, Universite du Quebec a Rimouski, 300, Allee des Ursulines, Rimouski, Que., G5L 3A1 (Canada)]. E-mail: stephan_simard@uqar.qc.ca

2005-07-01

The localized attack of cobalt in bicarbonate aqueous solutions containing halide ions was investigated using electrochemical techniques, scanning electron microscopy, UV-visible and Raman spectroscopies. Rotating disc and rotating ring-disc electrodes were used to determine the effect of bicarbonate concentration, solution pH, nature and concentration of the halide ions, convection and potential sweep rate on the corrosion processes. These parameters were found to play a key role on the localized attack induced by halide ions by influencing the production of a Co(HCO{sub 3}){sub 2} precipitate on the pit surface. Potentiostatically generated cobalt oxide films (CoO and Co{sub 3}O{sub 4}) were found to be efficient to reduce pitting corrosion of cobalt.

Effects of precursors on the crystal structure and photoluminescence of CdS nanocrystalline

International Nuclear Information System (INIS)

Fu Zuoling; Zhou Shihong; Shi Jinsheng; Zhang Siyuan

2005-01-01

A series of cadmium sulfide (CdS) nanocrystalline were synthesized by precipitation from a mixture of aqueous solutions of cadmium salts and sulfur salts without adding any surface-termination agent. Their crystal structures and particle sizes were determined by X-ray diffraction (XRD). The CdS nanocrystalline precipitated from different precursors exhibited three cases: cubic phase, hexagonal phase and a hybrid of cubic and hexagonal phases. The photoluminescence (PL) of cadmium salt precursors and CdS nanocrystalline is also analyzed. Similar spectral band structure of cadmium salt precursors and CdS nanocrystalline is found. The PL of 3.4, 2.4 and 2.0 nm sized CdS nanocrystalline with the same crystal structure indicated quantum confinement effect

Adsorption of molecular additive onto lead halide perovskite surfaces: A computational study on Lewis base thiophene additive passivation

Science.gov (United States)

Zhang, Lei; Yu, Fengxi; Chen, Lihong; Li, Jingfa

2018-06-01

Organic additives, such as the Lewis base thiophene, have been successfully applied to passivate halide perovskite surfaces, improving the stability and properties of perovskite devices based on CH3NH3PbI3. Yet, the detailed nanostructure of the perovskite surface passivated by additives and the mechanisms of such passivation are not well understood. This study presents a nanoscopic view on the interfacial structure of an additive/perovskite interface, consisting of a Lewis base thiophene molecular additive and a lead halide perovskite surface substrate, providing insights on the mechanisms that molecular additives can passivate the halide perovskite surfaces and enhance the perovskite-based device performance. Molecular dynamics study on the interactions between water molecules and the perovskite surfaces passivated by the investigated additive reveal the effectiveness of employing the molecular additives to improve the stability of the halide perovskite materials. The additive/perovskite surface system is further probed via molecular engineering the perovskite surfaces. This study reveals the nanoscopic structure-property relationships of the halide perovskite surface passivated by molecular additives, which helps the fundamental understanding of the surface/interface engineering strategies for the development of halide perovskite based devices.

An alkaline tin(II) halide compound Na{sub 3}Sn{sub 2}F{sub 6}Cl: Synthesis, structure, and characterization

Energy Technology Data Exchange (ETDEWEB)

Gong, Pifu [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Luo, Siyang [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Huang, Qian; Yang, Yi [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Jiang, Xingxing [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Liang, Fei [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Chen, Chuangtian [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Lin, Zheshuai, E-mail: zslin@mail.ipc.ac.cn [Beijing Center for Crystal Research and Development, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China)

2017-04-15

A new alkali tin(II) halide compound, Na{sub 3}Sn{sub 2}F{sub 6}Cl, is synthesized by hydrothermal method. This compound crystallizes trigonally in space group of R-3c (167), and processes a zero-dimensional (0D) structure consisted of Na{sup +} cations, Cl{sup −} anions and the isolated [SnF{sub 3}]{sup -} trigonal pyramids in which the stereochemically active 5s{sup 2} lone pair electrons are attached to the Sn{sup 2+} cations. Interestingly, the [SnF{sub 3}]{sup −} trigonal pyramids are parallel arranged in the a-b plane, while oppositely arranged in line with rotation along the c- axis. Moreover, the energy bandgap, thermal stability and electronic structure of Na{sub 3}Sn{sub 2}F{sub 6}Cl are characterized and the results reveal that this compound has and indirect bandgap of 3.88 eV and is stable under 270 °C. - Graphical abstract: A zero-dimensional alkaline tin halide compound, Na{sub 3}Sn{sub 2}F{sub 6}Cl, is synthesized by hydrothermal method. Interestingly, both the anions and cations coordinating polyhedra exhibit order arranged with the [SnF{sub 3}]{sup -} trigonal pyramids rotating along the c- axis.

Different β-alanine dimeric forms in trifluoromethanesulfonic acid salts. XRD and vibrational studies

Science.gov (United States)

Wołoszyn, Łukasz; Ilczyszyn, Maria M.

2018-03-01

Two new crystalline salts: β-alaninium trifluoromethanesulfonate (β-AlaOTf) and bis(β-alanine) trifluoromethanesulfonate (β-2AlaOTf) were obtained. The former one contains diprotonated β-alanine dimer, the latter one monoprotonated β-alanine dimer. Both compounds were studied by single crystal XRD, vibrational (IR and Raman) spectroscopy and calorimetric method. The quantum-mechanical calculations (DFT/B3LYP/6-311 ++G(2d,2p)) for the diprotonated dimer were carried out. The β-AlaOTf salt crystallizes in the P 1 bar space group of triclinic system (Z = 2), the β-2AlaOTf in the P21/m space group of monoclinic system (Z = 2). The vibrational data for the studied compounds are discussed in relation to their crystal structure, and provide insight into the character of hydrogen bonds and β-alanine protonation. The studied crystals do not exhibit phase transitions in the solid state.

Metal-Halide Perovskite Transistors for Printed Electronics: Challenges and Opportunities.

Science.gov (United States)

Lin, Yen-Hung; Pattanasattayavong, Pichaya; Anthopoulos, Thomas D

2017-12-01

Following the unprecedented rise in photovoltaic power conversion efficiencies during the past five years, metal-halide perovskites (MHPs) have emerged as a new and highly promising class of solar-energy materials. Their extraordinary electrical and optical properties combined with the abundance of the raw materials, the simplicity of synthetic routes, and processing versatility make MHPs ideal for cost-efficient, large-volume manufacturing of a plethora of optoelectronic devices that span far beyond photovoltaics. Herein looks beyond current applications in the field of energy, to the area of large-area electronics using MHPs as the semiconductor material. A comprehensive overview of the relevant fundamental material properties of MHPs, including crystal structure, electronic states, and charge transport, is provided first. Thereafter, recent demonstrations of MHP-based thin-film transistors and their application in logic circuits, as well as bi-functional devices such as light-sensing and light-emitting transistors, are discussed. Finally, the challenges and opportunities in the area of MHPs-based electronics, with particular emphasis on manufacturing, stability, and health and environmental concerns, are highlighted. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication of large-volume, low-cost ceramic lanthanum halide scintillators for gamma ray detection : final report for DHS/DNDO/TRDD project TA-01-SL01.

Energy Technology Data Exchange (ETDEWEB)

Boyle, Timothy J.; Ottley, Leigh Anna M.; Yang, Pin; Chen, Ching-Fong; Sanchez, Margaret R.; Bell, Nelson Simmons

2008-10-01

This project uses advanced ceramic processes to fabricate large, optical-quality, polycrystalline lanthanum halide scintillators to replace small single crystals produced by the conventional Bridgman growth method. The new approach not only removes the size constraint imposed by the growth method, but also offers the potential advantages of both reducing manufacturing cost and increasing production rate. The project goal is to fabricate dense lanthanum halide ceramics with a preferred crystal orientation by applying texture engineering and solid-state conversion to reduce the thermal mechanical stress in the ceramic and minimize scintillation light scattering at grain boundaries. Ultimately, this method could deliver the sought-after high sensitivity and <3% energy resolution at 662 keV of lanthanum halide scintillators and unleash their full potential for advanced gamma ray detection, enabling rapid identification of radioactive materials in a variety of practical applications. This report documents processing details from powder synthesis, seed particle growth, to final densification and texture development of cerium doped lanthanum bromide (LaBr{sub 3}:Ce{sup +3}) ceramics. This investigation demonstrated that: (1) A rapid, flexible, cost efficient synthesis method of anhydrous lanthanum halides and their solid solutions was developed. Several batches of ultrafine LaBr{sub 3}:Ce{sup +3} powder, free of oxyhalide, were produced by a rigorously controlled process. (2) Micron size ({approx} 5 {micro}m), platelet shape LaBr{sub 3} seed particles of high purity can be synthesized by a vapor phase transport process. (3) High aspect-ratio seed particles can be effectively aligned in the shear direction in the ceramic matrix, using a rotational shear-forming process. (4) Small size, highly translucent LaBr{sub 3} (0.25-inch diameter, 0.08-inch thick) samples were successfully fabricated by the equal channel angular consolidation process. (5) Large size, high density

Depletion-mode vertical Ga2O3 trench MOSFETs fabricated using Ga2O3 homoepitaxial films grown by halide vapor phase epitaxy

Science.gov (United States)

Sasaki, Kohei; Thieu, Quang Tu; Wakimoto, Daiki; Koishikawa, Yuki; Kuramata, Akito; Yamakoshi, Shigenobu

2017-12-01

We developed depletion-mode vertical Ga2O3 trench metal-oxide-semiconductor field-effect transistors by using n+ contact and n- drift layers. These epilayers were grown on an n+ (001) Ga2O3 single-crystal substrate by halide vapor phase epitaxy. Cu and HfO2 were used for the gate metal and dielectric film, respectively. The mesa width and gate length were approximately 2 and 1 µm, respectively. The devices showed good DC characteristics, with a specific on-resistance of 3.7 mΩ cm2 and clear current modulation. An on-off ratio of approximately 103 was obtained.

Luminescence and scintillation properties of Rb2HfCl6 crystals

International Nuclear Information System (INIS)

Saeki, Keiichiro; Wakai, Yuki; Fujimoto, Yutaka; Koshimizu, Masanori; Asai, Keisuke; Yanagida, Takayuki; Nakauchi, Daisuke

2016-01-01

We developed a scintillator based on a Rb 2 HfCl 6 crystal as a ternary halide crystal with intrinsic luminescence. In the photoluminescence spectra, two emission bands are observed at 383 and 434 nm. The 434 nm emission band for Rb 2 HfCl 6 may be attributed to [HfCl 6 ] 2- complex ion or [ZrCl 6 ] 2- impurity, since the Rb 2 HfCl 6 contained Zr as impurity at 0.62 mol %. The radioluminescence band is observed at 420 nm and can be attributed to the same origin as the photoluminescence band at 434 nm. The scintillation decay-time constants were 0.84 and 5.4 μs. The light yield was estimated to be 24,100 photons/MeV. (author)

Community solar salt production in Goa, India.

Science.gov (United States)

Mani, Kabilan; Salgaonkar, Bhakti B; Das, Deepthi; Bragança, Judith M

2012-12-01

Traditional salt farming in Goa, India has been practised for the past 1,500 years by a few communities. Goa's riverine estuaries, easy access to sea water and favourable climatic conditions makes salt production attractive during summer. Salt produced through this natural evaporation process also played an important role in the economy of Goa even during the Portuguese rule as salt was the chief export commodity. In the past there were 36 villages involved in salt production, which is now reduced to 9. Low income, lack of skilled labour, competition from industrially produced salt, losses incurred on the yearly damage of embankments are the major reasons responsible for the reduction in the number of salt pans.Salt pans (Mithagar or Mithache agor) form a part of the reclaimed waterlogged khazan lands, which are also utilised for aquaculture, pisciculture and agriculture. Salt pans in Goa experience three phases namely, the ceased phase during monsoon period of June to October, preparatory phase from December to January, and salt harvesting phase, from February to June. After the monsoons, the salt pans are prepared manually for salt production. During high tide, an influx of sea water occurs, which enters the reservoir pans through sluice gates. The sea water after 1-2 days on attaining a salinity of approximately 5ºBé, is released into the evaporator pans and kept till it attains a salinity of 23 - 25ºBé. The brine is then released to crystallizer pans, where the salt crystallises out 25 - 27ºBé and is then harvested.Salt pans form a unique ecosystem where succession of different organisms with varying environmental conditions occurs. Organisms ranging from bacteria, archaea to fungi, algae, etc., are known to colonise salt pans and may influence the quality of salt produced.The aim of this review is to describe salt farming in Goa's history, importance of salt production as a community activity, traditional method of salt production and the biota

2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

Science.gov (United States)

Guo, Yaguang; Saidi, Wissam A.; Wang, Qian

2017-09-01

Halide perovskites and van der Waals (vdW) heterostructures are both of current interest owing to their novel properties and potential applications in nano-devices. Here, we show the great potential of 2D halide perovskite sheets (C4H9NH3)2PbX4 (X  =  Cl, Br and I) that were synthesized recently (Dou et al 2015 Science 349 1518-21) as the channel materials contacting with graphene and other 2D metallic sheets to form van der Waals heterostructures for field effect transistor (FET). Based on state-of-the-art theoretical simulations, we show that the intrinsic properties of the 2D halide perovskites are preserved in the heterojunction, which is different from the conventional contact with metal surfaces. The 2D halide perovskites form a p-type Schottky barrier (Φh) contact with graphene, where tunneling barrier exists, and a negative band bending occurs at the lateral interface. We demonstrate that the Schottky barrier can be turned from p-type to n-type by doping graphene with nitrogen atoms, and a low-Φh or an Ohmic contact can be realized by doping graphene with boron atoms or replacing graphene with other high-work-function 2D metallic sheets such as ZT-MoS2, ZT-MoSe2 and H-NbS2. This study not only predicts a 2D halide perovskite-based FETs, but also enhances the understanding of tuning Schottky barrier height in device applications.

Crystal structure and vibrational spectra of piperazinium bis(4-hydroxybenzenesulphonate) molecular-ionic crystal

Science.gov (United States)

Marchewka, M. K.; Pietraszko, A.

2008-02-01

The piperazinium bis(4-hydroxybenzenesulphonate) crystallizes from water solution at room temperature in P2 1/ c space group of monoclinic system. The crystals are built up of doubly protonated piperazinium cations and ionized 4-hydroxybenzenesulphonate anions that interact through weak hydrogen bonds of O-H⋯O and N-H⋯O type. Mutual orientation of anions is determined by non-conventional hydrogen bonds of C-H⋯π type. Room temperature powder FT IR and FT Raman measurements were carried out. The vibrational spectra are in full agreement with the structure obtained from X-ray crystallography. The big single crystals of the title salt can be grown.

The self-trapping of anion excitons in alkali halides at elastic deformation

International Nuclear Information System (INIS)

Tulepbergenov, S.K.; Dzhumanov, S.; Spivak-Lavrov, I.F.; Shunkeev, K.Sh.

2001-01-01

The self-trapping of electronic excitations (EE) (excitons, holes and electrons) in alkali halides (AH), fluorides and oxides plays an important roles in luminescence and defect formation. Therein the specific features of self-trapping of EE in various materials are essentially different. In particular, the self-trapping of excitons in some AH (i.e. alkali iodides and bromides) occurs with overcoming of the potential barrier and in other AH (e.g. alkali fluorides and chlorides) such a barrier is absent. Here we develop the continuum theory of self-trapping of within the adiabatic approximation elastically stressed AH. In the continuum model of solids the functional of the total energy of are interacting exciton-phonon system in the deformed ionic crystal just as in the undeformed crystal depends on the dilation Δ(r) described by the deformation potential of acoustic phonon, the electrostatic potential φ[r) due to the lattice polarization at optical lattice vibrations and the wave function of exciton chosen for hydro statically and uniaxially stressed 3D crystals. The functionals of the total energy of the interfacing exciton-phonon system E{Δ(r),φ(r),ψ(r)} are minimized relative to Δ, φ and ψ for the cases of isotropic and anisotropic 3D crystals. As a result, we obtained the functionals depending on μ and determined their possible extremum. We have show that the linear deformations under the hydrostatic and uniaxial stress at 80 K lead to the decreasing of the self trapping barrier for exciton and to the increasing of the luminescence of self-trapped excitons (STE). While the nonlinear deformations under the such stress at 80 K lead to the increasing of the self-trapping barrier for excitons and to the decreasing at the STE luminescence in AH. At T=0 K the small hydrostatic and uniaxial pressures lead to the same effects. Further at hydrostatic and uniaxial compressions of AH the minimums of the adiabatic potentials of quasifree and STE are shifted to

Structures of butyl ions formed by electron impact ionization of isomeric butyl halides and alkanes

International Nuclear Information System (INIS)

Shold, D.M.; Ausloos, P.

1978-01-01

Using a pulsed ion cyclotron resonance (ICR) spectrometer, it is demonstrated that at pressures of about 10 -6 Torr and at observation times ranging from 10 -3 to 0.5 s, isobutane, neopentane, 2,2-dimethylbutane, isobutyl halides, and tert-butyl halides form C 4 H 9 + ions having the tertiary structure. In n-alkanes, 2-methylbutane, 3-methylpentane, n-butyl halides, and sec-butyl halides, both sec-C 4 H 9 + and t-C 4 H 9 + ions are observed, the sec-C 4 H 9 + ions surviving without rearrangement for at least 0.1 s. However, in the case of the halides, a collision-induced isomerization of the sec-C 4 H 9 + to the t-C 4 H 9 + ions occurs. The efficiency of this process increases with the basicity of the alkyl halide. Radiolysis experiments carried out at atmospheric pressures indicate, in agreement with ICR and solution experiments, that at times as short as 10 -10 s the majority of the i-C 4 H 9 + ions from isobutyl bromide rearrange to the t-C 4 H 9 + structure. On the other hand, in the radiolysis of both n-hexane and 3-methylpentane, the abundance of t-C 4 H 9 + relative to sec-C 4 H 9 + is substantially smaller than that observed in the ICR experiments, and decreases with decreasing collision interval. It is suggested that about 90% of the i-C 4 H 9 + can rearrange to t-C 4 H 9 + by simple 1,2-hydride shift without involving secondary or protonated methylcyclopropane structures as intermediates. 4 figures, 2 tables

Dipole-dipole van der Waals interaction in alkali halides

International Nuclear Information System (INIS)

Thakur, B.N.; Thakur, K.P.

1978-01-01

Values of van der Waals dipole-dipole constants and interaction energetics of alkali halides are reported using the recent data. The values obtained are somewhat larger than those of earlier workers. (orig.) [de

CsPb2Br5 Single Crystals: Synthesis and Characterization

KAUST Repository

Dursun, Ibrahim

2017-08-02

CsPb2Br5 is a ternary halogen-plumbate material with close characteristics to well-reported halide perovskites. Due to its unconventional two-dimensional structure, CsPb2Br5 is being looked at broadly for potential applications in optoelectronics. CsPb2Br5 investigations are currently limited to nanostructures and powder forms of the material, which present unclear and conflicting optical properties. In this study, we present the synthesis and characterization of CsPb2Br5 bulk single crystals, which enabled us to finally clarify the material\\'s optical features. Our CsPb2Br5 crystal has a two-dimensional structure with Pb2Br5- layers spaced by Cs+ cations, and exhibits a ~3.1 eV indirect bandgap with no emission in the visible spectrum.

Neutron scattering experiments of the ionic crystal deformed plastically with uniaxial compression under high temperature

Energy Technology Data Exchange (ETDEWEB)

Tsuchiya, Yoshinori; Minakawa, Nobuaki; Aizawa, Kazuya; Ozawa, Kunio [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1996-04-01

As an aim of huge growth of alkali halide (AH) single crystal, a mosaic structure of small size AH single crystal deformed plastically with uniaxial compression under high temperature was evaluated due to its neutron irradiation experiment. Using TAS-2 installed at JRR-3M guide hole of Japan Atomic Energy Research Institute, locking curve at a representative face factor of the specimen was measured to observe the mosaic structure accompanied with expansion of the crystal due to compression. As a result, though the specimen before compression could be supposed to be divided to some parts already, the locking curve under 10 sec. of compression time showed already some fracture to divisions to suppose finer degradation of the crystal, and division of the locking curve at 600 sec. of compression time could be observed onto its 220 face. And, every compressed specimens showed some changes of crystallization method from standard sample. (G.K.)

Sodium-metal halide and sodium-air batteries.