Science.gov

Sample records for aluminum-induced crystallization comparison

  1. Structural properties of a-Si films and their effect on aluminum induced crystallization

    SciTech Connect

    Tankut, Aydin; Ozkol, Engin; Karaman, Mehmet; Turan, Rasit; Canli, Sedat

    2015-10-15

    In this paper, we report the influence of the structural properties of amorphous silicon (a-Si) on its subsequent crystallization behavior via the aluminum induced crystallization (AIC) method. Two distinct a-Si deposition techniques, electron beam evaporation and plasma enhanced chemical vapor deposition (PECVD), are compared for their effect on the overall AIC kinetics as well as the properties of the final poly-crystalline (poly-Si) silicon film. Raman and FTIR spectroscopy results indicate that the PECVD grown a-Si films has higher intermediate-range order, which is enhanced for increased hydrogen dilution during deposition. With increasing intermediate-range order of the a-Si, the rate of AIC is diminished, leading larger poly-Si grain size.

  2. Poly-crystalline thin-film by aluminum induced crystallization on aluminum nitride substrate

    NASA Astrophysics Data System (ADS)

    Bhopal, Muhammad Fahad; Lee, Doo Won; Lee, Soo Hong

    2016-07-01

    Thin-film polycrystalline silicon (pc-Si) on foreign (non-silicon) substrates has been researched by various research groups for the production of photovoltaic cells. High quality pc-Si deposition on foreign substrates with superior optical properties is considered to be the main hurdle in cell fabrication. Metal induced crystallization (MIC) is one of the renowned techniques used to produce this quality of material. In the current study, an aluminum induced crystallization (AIC) method was adopted to produce pc-Si thin-film on aluminum nitride (AlN) substrate by a seed layer approach. Aluminum and a-Si layer were deposited using an e-beam evaporator. Various annealing conditions were used in order to investigate the AIC grown pc-Si seed layers for process optimization. The effect of thermal annealing on grain size, defects preferentially crystallographic orientation of the grains were analyzed. Surface morphology was studied using an optical microscope. Poly-silicon film with a crystallinity fraction between 95-100% and an FWHM between 5-6 cm-1 is achievable at low temperatures and for short time intervals. A grain size of about 10 micron can be obtained at a low deposition rate on an AIN substrate. Similarly, Focused ion beam (FIB) also showed that at 425 °C sample B and at 400 °C sample A were fully crystallized. The crystalline quality of pc-Si was evaluated using µ-Raman spectroscopy as a function of annealed conditions and Grazing incidence X-ray diffraction (GIXRD) was used to determine the phase direction of the pc-Si layer. The current study implicates that a poly-silicon layer with good crystallographic orientation and crystallinity fraction is achievable on AIN substrate at low temperatures and short time frames.

  3. Controlled aluminum-induced crystallization of an amorphous silicon thin film by using an oxide-layer diffusion barrier

    NASA Astrophysics Data System (ADS)

    Hwang, Ji-Hyun; Kwak, Hyunmin; Kwon, Myeung Hoi

    2014-03-01

    Aluminum-induced crystallization (AIC) of amorphous silicon with an Al2O3 diffusion barrier was investigated for controlling Si crystallization and preventing layer exchange during the annealing process. An Al2O3 layer was deposited between the a-Si and the Al films (a-Si/Al2O3/Al/Glass) and was blasted with an air spray gun with alumina beads to form diffusion channels between the Si and the Al layers. During the annealing process, small grain Si x Al seeds were formed at the channels. Then, the Al2O3 diffusion barrier was restructured to close the channels and prevent further diffusion of Al atoms into the a-Si layer. A polycrystalline Si film with (111), (220) and (311) crystallization peaks in the X-ray diffraction pattern was formed by annealing at 560 °C in a conventional furnace. That film showed a p-type semiconducting behavior with good crystallinity and a large grain size of up to 14.8 µm. No layer conversion occurred between the Si and the Al layers, which had been the fundamental obstacle to the applications in the crystallization of a-Si films by using the AIC method.

  4. [Piezoresistivity of ultra-thin poly-silicon layer by aluminum-induced layer exchange].

    PubMed

    Wang, Cheng-long; Ma, Jun; Fan, Duo-wang; Xing, Da; Liu, Song-hao

    2015-02-01

    Poly-Si film, due to its favorable piezoresistive properties, has been widely used in piezoresistive sensors. The previous researches have shown that the ultra-thin poly-Si film have better piezoresistive properties than common poly-silicon film, and have promising future of application. A promising method to obtain large grained high quality poly-silicon films by low-temperature crystallization of an amorphous precursor material is the aluminum-induced layer exchange (ALILE). In this paper, ultra-thin poly-Si films were prepared by aluminum induced layer exchange (ALILE). Experimental results of Raman spectroscopy show that a narrow and symmetrical Raman peak at the wave number of about 518 cm(-1) was observed for all samples, indicating that the films were fully crystallized. XRD results show that the crystallites of ultra-thin poly-silicon layer were preferably (111) and (220) oriented. Hall affect measurements show that hole concentration of the films (p-type) were between 9 x 10(18) and 6 x 10(19) cm(-3). Restorative properties show that the piezoresistors exhibit gauge factors (GFs) up to 60, with temperature coefficients of GF (TCGF) between -0.17-0% degree C and temperature coefficients of resistance (TCR) between -0.2 and -0.1% degrees C. The study of the ultra-thin poly-Si films by ALILE is completed, and the study results lay a foundation for application of the film PMID:25970916

  5. Aluminum Induces Rigor within the Actin Network of Soybean Cells.

    PubMed Central

    Grabski, S.; Schindler, M.

    1995-01-01

    Aluminum is toxic to both plants and animals. Root growth and pollen-tube extension are inhibited after aluminum stress in acidic environments. Incubation of cultured neurons with aluminum results in the formation of neurofibrillar tangles reminiscent of the neural pathology observed in Alzheimer's disease. The present communication demonstrates that aluminum induces a rapid and dramatic increase in the rigidity of the actin network in soybean (Glycine max) root cells. This rigidity can be prevented by either co-incubation with sodium fluoride or magnesium, or pretreatment with cytochalasin D. It is proposed that the growth-inhibitory activity and cytotoxicity of aluminum in plants may be a consequence of a global rigor that is induced within the actin network. This rigor may result from the formation of nonhydrolyzable [Al3+-ADP] or [Al3+-ATP] complexes whose binding to actin/myosin can modify contraction. Additionally, Al3+-mediated interference with the normal kinetics of F-actin filament assembly/disassembly could precipitate subsequent disorganization of associated cytoskeletal structures and promote altered expression of cytoskeletal proteins. PMID:12228515

  6. Aluminum-induced pulmonary fibrosis: do fibers play a role?

    PubMed

    Gilks, B; Churg, A

    1987-07-01

    A 50-yr-old man with a history of 19 yr of work in the aluminum smelting industry, including 14 years in the potrooms, was found to have diffuse interstitial fibrosis, slightly more severe in the upper zones. He died of respiratory insufficiency 5 yr after initial presentation. Analysis of lung by electron optical techniques revealed 15,000,000,000 nonfibrous particles and 1,300,000,000 fibrous particles of aluminum oxide/g dry lung, values representing approximately a 1,000-fold increase over background exposure. The nonfibrous particles had a geometric mean diameter of 0.4 mu, and the fibers had a geometric mean length of 1.0 mu, a width of 0.06 mu, and an aspect ratio of 16. X-ray diffraction demonstrated alpha but not gamma aluminum oxide. These studies indicate that previous suggestions relating aluminum-induced fibrosis to the presence of gamma aluminum oxide are not correct. Although pulmonary fibrosis in this case may be a response to a very high total aluminum particle burden, the presence of large numbers of fibers raises the possibility that fibers play a role in aluminum fibrosis. PMID:3605831

  7. Comparison of Germanium Telluride (GeTe) Crystals

    NASA Technical Reports Server (NTRS)

    2004-01-01

    Comparison of Germanium Telluride (GeTe) Crystals grown on Earth (left) and in space (right) during the Skylab SL-3 mission. These crystals were grown using a vapor transport crystal growth method in the Multipurpose Electric Furnace System (MEFS). Crystals grown on earth are needles and platelettes with distorted surfaces and hollow growth habits. The length of the ground-based needle is approximately 2 mm and the average lenth of the platelets is 1 mm. The dull appearance of the Skylab crystals resulted from condensation of the transport agent during the long cooling period dictated by the Skylab furnace. In a dedicated process, this would be prevented by removing the ampoule from the furnace and quenching the vapor source.

  8. EFFECTS OF ALUMINUM-INDUCED AGGREGATION ON THE FLUORESCENCE OF HUMIC SUBSTANCES. (R822251)

    EPA Science Inventory

    Aluminum-induced aggregates of terrestrial and aquatic humic acid standards from the International Humic Substances Society are shown to be fluorescent by means of a multiwavelength fluorescence anisotropy experiment in which the data was treated with a model for nonspherical ...

  9. Quercetin attenuates neuronal death against aluminum-induced neurodegeneration in the rat hippocampus.

    PubMed

    Sharma, D R; Wani, W Y; Sunkaria, A; Kandimalla, R J; Sharma, R K; Verma, D; Bal, A; Gill, K D

    2016-06-01

    Aluminum is a light weight and toxic metal present ubiquitously on earth, which has gained considerable attention due to its neurotoxic effects. It also has been linked ecologically and epidemiologically to several neurological disorders, including Alzheimer's disease (AD), Parkinson's disease (PD), Guamanian-Parkinsonian complex and Amyotrophic lateral sclerosis (ALS). The mechanism of aluminum neurotoxicity is poorly understood, but it is well documented that aluminum generates reactive oxygen species (ROS). Enhanced ROS production leads to disruption of cellular antioxidant defense systems and release of cytochrome c (cyt-c) from mitochondria to cytosol resulting in apoptotic cell death. Quercetin (a natural flavonoid) protects it from oxidative damage and has been shown to decrease mitochondrial damage in various animal models of oxidative stress. We hypothesized that if oxidative damage to mitochondria does play a significant role in aluminum-induced neurodegeneration, and then quercetin should ameliorate neuronal apoptosis. Administration of quercetin (10mg/kg body wt/day) reduced aluminum (10mg/kg body wt/day)-induced oxidative stress (decreased ROS production, increased mitochondrial superoxide dismutase (MnSOD) activity). In addition, quercetin also prevents aluminum-induced translocation of cyt-c, and up-regulates Bcl-2, down-regulates Bax, p53, caspase-3 activation and reduces DNA fragmentation. Quercetin also obstructs aluminum-induced neurodegenerative changes in aluminum-treated rats as seen by Hematoxylin and Eosin (H&E) staining. Further electron microscopic studies revealed that quercetin attenuates aluminum-induced mitochondrial swelling, loss of cristae and chromatin condensation. These results indicate that treatment with quercetin may represent a therapeutic strategy to attenuate the neuronal death against aluminum-induced neurodegeneration. PMID:26944603

  10. Aluminum-induced pneumoconiosis confirmed by analytical scanning electron microscopy: A case report and review of the literature.

    PubMed

    Carney, John; McAdams, Page; McCluskey, James; Roggli, Victor L

    2016-01-01

    Aluminum-induced lung injury is an uncommon, yet recognized pneumoconiosis capable of causing severe interstitial fibrosis. Important attention to the clinical history including occupational exposure is an essential component to making the correct diagnosis, despite which careful examination of the lung specimen is necessary to exclude other more common disease entities. We present a case of aluminum-induced pneumoconiosis in the setting of a bilateral lung transplant patient. Additionally, we review the literature on aluminum-induced pneumoconiosis and demonstrate the use of ancillary techniques including backscattered electron imaging and energy-dispersive spectrometry to aid in diagnosis. PMID:26895029

  11. Aluminum induced metabolic responses in two tea cultivars.

    PubMed

    Xu, Qingshan; Wang, Yu; Ding, Zhaotang; Song, Lubin; Li, Yusheng; Ma, Dexin; Wang, Yi; Shen, Jiazhi; Jia, Sisi; Sun, Haiwei; Zhang, Hong

    2016-04-01

    Tea [Camellia sinensis (L.)], is an aluminum (Al(3+)) hyperaccumulator plant and grows well in acid soils. In the present study, roots of two tea cultivars, JHC and YS were treated with different concentrations of Al(3+). After treatments, the root length, dry matter, root activity and chlorophyll content (SPAD value) of JHC had greater increase than that of YS. We also detected metabolic changes of two varieties using GC-MS method. Comparison between two cultivars indicated that shikimic pathway was more enhanced in YS roots by Al(3+) with higher levels of catechine, quinic acid and shikimic acid. While, more active amino acid synthesis was found in JHC roots and JHC leaves remained the higher level contents of metabolites related to cysteine synthesis. The comparison also showed that a large amount of sugar alcohols were accumulated in roots of two varieties, whereas most of them were reduced in YS leaves. Other well-known ligands, such as phosphoric acid and malic acid were observed in two cultivars that showed significantly altered abundances under Al(3+) treatments. The results indicated that Al(3+) adaptation of two cultivars may be correlated with their differential metabolism of amino acids, sugars and shikimic acids. PMID:26895429

  12. A comparison between protein crystals grown with vapor diffusion methods in microgravity and protein crystals using a gel liquid-liquid diffusion ground-based method

    NASA Technical Reports Server (NTRS)

    Miller, Teresa Y.; He, Xiao-Min; Carter, Daniel C.

    1992-01-01

    Crystals of human serum albumin have been successfully grown in a variety of gels using crystallization conditions otherwise equivalent to those utilized in the popular hanging-drop vapor-equilibrium method. Preliminary comparisons of gel grown crystals with crystals grown by the vapor diffusion method via both ground-based and microgravity methods indicate that crystals superior in size and quality may be grown by limiting solutal convection. Preliminary X-ray diffraction statistics are presented.

  13. Laue lens for astrophysics: Extensive comparison between mosaic, curved, and quasi-mosaic crystals

    NASA Astrophysics Data System (ADS)

    Camattari, Riccardo

    2016-03-01

    With the aim of concentrating hard X- and γ-rays coming from celestial sources in the 100-1000 keV energy range, the concept of Laue lens was introduced more than 50 years ago. Crystals are the core of a Laue lens, since they focus the incoming X-rays through Bragg diffraction. For concrete applications, crystals characterized by high diffraction reflectivity are needed along with high-resolution focusing of diffracted photons. Here, an extensive comparison of the types of crystals proposed so far is presented. In order to quantify the focusing capability of a Laue lens based on these crystals, a simulation of a single-ring Laue lens based on the considered optical elements is presented. Finally, the breakthrough in the panorama of diffracting crystals is discussed.

  14. Effects of aluminum-induced aggregation on the fluorescence of humic substances

    SciTech Connect

    Sharpless, C.M.; McGown, L.B.

    1999-09-15

    Aluminum-induced aggregates of terrestrial and aquatic humic acid standards from the International Humic Substances Society are shown to be fluorescent by means of a multiwavelength fluorescence anisotropy experiment in which the data were treated with a model for nonspherical particles. While aggregates of aquatic humic acids appear in the fluorescence signal at both short and long excitation wavelengths, aggregates of terrestrial humic acids are detected only at the long Wavelength. Furthermore, the results indicate that emission obtained at longer excitation wavelengths is representative of smaller particles. At pH 4, the aquatic humic acids appear to exist in an extended conformation, whereas the terrestrial humic acids show less extension. The size and shape of the fluorescent particles display a complex dependence on Al concentration. Both enhancement and quenching of fluorescence are observed in the total luminescence spectra upon Al addition. However, quenching is shown to be the result of decreased humic acid concentration due to precipitation by Al rather than photophysical processes.

  15. Optimal dose of zinc supplementation for preventing aluminum-induced neurotoxicity in rats.

    PubMed

    Lu, Hao; Hu, Jianyang; Li, Jing; Pang, Wei; Hu, Yandan; Yang, Hongpeng; Li, Wenjie; Huang, Chengyu; Zhang, Mingman; Jiang, Yugang

    2013-10-15

    Zinc supplementation can help maintain learning and memory function in rodents. In this study, we hypothesized that zinc supplementation could antagonize the neurotoxicity induced by aluminum in rats. Animals were fed a diet containing different doses of zinc (50, 100, 200 mg/kg) for 9 weeks, and orally administered aluminum chloride (300 mg/kg daily) from the third week for 7 consecutive weeks. Open-field behavioral test results showed that the number of rearings in the group given the 100 mg/kg zinc supplement was significantly increased compared with the group given the 50 mg/kg zinc supplement. Malondialdehyde content in the cerebrum was significantly decreased, while dopamine and 5-hydroxytryptamine levels were increased in the groups given the diet supplemented with 100 and 200 mg/kg zinc, compared with the group given the diet supplemented with 50 mg/kg zinc. The acetylcholinesterase activity in the cerebrum was significantly decreased in the group given the 100 mg/kg zinc supplement. Hematoxylin-eosin staining revealed evident pathological damage in the hippocampus of rats in the group given the diet supplemented with 50 mg/kg zinc, but the damage was attenuated in the groups given the diet supplemented with 100 and 200 mg/kg zinc. Our findings suggest that zinc is a potential neuroprotective agent against aluminum-induced neurotoxicity in rats, and the optimal dosages are 100 and 200 mg/kg. PMID:25206586

  16. Naringin protects memory impairment and mitochondrial oxidative damage against aluminum-induced neurotoxicity in rats.

    PubMed

    Prakash, Atish; Shur, Bhargabi; Kumar, Anil

    2013-09-01

    Aluminum has been indicated in neurodegenerative disorders and naringin, a bioflavonoid has been used to reduce neurotoxic effects of aluminum against aluminum chloride-induced rats. Therefore, present study has been designed to explore the possible role of naringin against aluminum-induced cognitive dysfunction and oxidative damage in rats. Aluminum (100 mg/kg) and naringin (40 and 80 mg/kg) drug treatment were administered orally for six weeks to male wistar rats. Various behavioral performance tasks, biochemical, mitochondrial oxidative parameters, and aluminum concentration in the brain were assessed. Aluminum chloride treatment significantly caused cognitive dysfunction and mitochondria oxidative damage as compared to vehicle treated control group. Besides, aluminum chloride treatment significantly increased acetyl cholinesterase activity and aluminum concentration in the brain as compared to sham. Chronic administration of naringin significantly improved cognitive performance and attenuated mitochondria oxidative damage, acetyl cholinesterase activity, and aluminum concentration in aluminum-treated rats as compared to control rats. Results of the study demonstrate neuroprotective potential of naringin against aluminum chloride-induced cognitive dysfunction and mitochondrial oxidative damage. PMID:23510099

  17. Crystal structures and isometricity comparison of methylated bisphenol F derivatives

    NASA Astrophysics Data System (ADS)

    Gruber, Tobias; Nestler, Robert; Seichter, Wilhelm; Bombicz, Petra

    2014-01-01

    The syntheses and X-ray structures of three methylated bisphenol F derivatives and one respective analogue are reported. A special emphasis lies on the influence of methyl groups on the conformation of the common diphenylmethane scaffold. The introduction of four methyl groups to bisphenol F was found not to disturb its typical strong hydrogen bond network, and yet, to change the pattern of the aromatic interactions in the overall packing. According to the isometricity comparison, the addition of methyl groups to the diphenylmethane core has a greater influence on the conformation of the individual molecules, than the presence or absence of hydrogen bonding donors or acceptors.

  18. In situ Crystallization of RF sputtered ITO thin films: A comparison with annealed samples

    SciTech Connect

    John, K. Aijo; Manju, T.

    2014-01-28

    Tin doped Indium Oxide (ITO) is a wide band gap semiconductor with high conductivity and transparency in the visible region of the solar spectrum. One of the most popular and exploited applications of ITO is the realization of the transparent conductive layers needed for the electrodes of light sensitive devices, such as photovoltaic cells. The thermal energy for the crystallization of ITO films is very low (150°C). The crystallization can be achieved by the continuous energetic bombardment of the ions in the sputtering chamber without annealing or substrate heating. The accumulated energy will ensure the thermal energy necessary for the crystallization. With the help of sufficiently high sputtering power and sufficient duration, crystallized ITO films can be produced without annealing. In this report, a comparison of the conductivity and transparency of ITO films under two crystallization conditions ((1) crystallization of the sputtered films by annealing; (2) in situ crystallization of the films by providing high sputtering power and long sputtering duration) will be presented.

  19. Modulation of miR-19 in Aluminum-Induced Neural Cell Apoptosis.

    PubMed

    Zhu, Mingming; Huang, Cong; Ma, Xiao; Wu, Rui; Zhu, Weiwei; Li, Xiaoting; Liang, Zhaofeng; Deng, Feifei; Zhu, Jianyun; Xie, Wei; Yang, Xue; Jiang, Ye; Wang, Shijia; Wu, Jieshu; Geng, Shanshan; Xie, Chunfeng; Zhong, Caiyun

    2016-01-01

    Neuronal cell death is an important feature of neurodegeneration. Aluminum is associated with neurodegenerative disorders, particularly Alzheimer's disease. However, the underlying mechanisms by which aluminum induces neuronal apoptosis remain to be elucidated. miR-19 is a key miRNA implicated in regulating cell survival process, while the role of miR-19 in Alzheimer's disease has not been investigated. In the present study, we showed that Aluminum maltolate (Al-malt), a lipophilic Al complex which is a common component of human diet with the ability to facilitate the entry of Al into the brain, induced apoptosis in human neuroblastoma SH-SY5Y cells, along with downregulation of miR-19a/miR-19b, upregulation of miR-19-targeted PTEN, and alterations of its downstream apoptosis related proteins including AKT, p53, Bax, and Bcl-2. miR-19 overexpression attenuated Al-malt-induced apoptosis as well as changes in the expression of apoptosis related proteins in SH-SY5Y cells. We further revealed that exposure of rats to Al-malt for 12 weeks at doses relevant to human exposure significantly elevated Al concentrations in serum and brain tissues. Al-malt dose-dependently induced apoptosis in rat brain, as evidenced by increased caspase activation and increased TUNEL staining. Consistent with in vitro results, Al-malt reduced miR-19 expression and altered the expression of apoptotic related proteins in rat brain. Taken together, our data suggest for the first time that miR-19 modulation is critically involved in Al-induced neural cell apoptosis. Findings from this study could provide new insight into the molecular mechanisms of Al-associated neurodegenerative pathogenesis. PMID:26836165

  20. REVIEW ARTICLE: Dispersion engineered slow light in photonic crystals: a comparison

    NASA Astrophysics Data System (ADS)

    Schulz, S. A.; O'Faolain, L.; Beggs, D. M.; White, T. P.; Melloni, A.; Krauss, T. F.

    2010-10-01

    We review the different types of dispersion engineered photonic crystal waveguides that have been developed for slow light applications. We introduce the group index bandwidth product (GBP) and the loss per delay in terms of dB ns - 1 as two key figures of merit to describe such structures and compare the different experimental realizations based on these figures. A key outcome of the comparison is that slow light based on photonic crystals performs as well or better than slow light based on coupled ring resonators.

  1. Thin-film a-Si:H solar cells processed on aluminum-induced texture (AIT) glass superstrates: prediction of light absorption enhancement.

    PubMed

    Sahraei, Nasim; Peters, Marius; Venkataraj, Selvaraj; Aberle, Armin G; Calnan, Sonya; Ring, Sven; Stannowski, Bernd; Schlatmann, Rutger; Stangl, Rolf

    2015-05-10

    Light scattering superstrates are important for thin-film a-Si:H solar cells. In this work, aluminum-induced texture (AIT) glass, covered with nonetched Al-doped ZnO (AZO), is investigated as an alternative to the commonly used planar glass with texture-etched AZO superstrate. Four different AIT glasses with different surface roughnesses and different lateral feature sizes are investigated for their effects on light trapping in a-Si:H solar cells. For comparison, two reference superstrates are investigated as well: planar glass covered with nonetched AZO and planar glass covered with texture-etched AZO. Single-junction a-Si:H solar cells are deposited onto each superstrate, and the scattering properties (haze and angular resolved scattering) as well as the solar cell characteristics (current-voltage and external quantum efficiency) are measured and compared. The results indicate that AIT glass superstrates with nonetched AZO provide similar, or even superior, light trapping than the standard reference superstrate, which is demonstrated by a higher short-circuit current Jsc and a higher external quantum efficiency. Using the trapped light fraction δ, a quantity based on the integrated light scattering at the AZO/a-Si:H interface, we show that Jsc linearly increases with δ in the scattering regime of the samples, regardless of the type of superstrate used. PMID:25967490

  2. Comparison of the crystal and solution structures of two RNA oligonucleotides.

    PubMed Central

    Rife, J P; Stallings, S C; Correll, C C; Dallas, A; Steitz, T A; Moore, P B

    1999-01-01

    Until recently, there were no examples of RNAs whose structures had been determined by both NMR and x-ray crystallography, and thus there was no experimental basis for assessing the accuracy of RNA solution structures. A comparison of the solution and the crystal structures of two RNAs is presented, which demonstrates that NMR can produce solution structures that resemble crystal structures and thus validates the application to RNA of a methodology developed initially for the determination of protein conformations. Models for RNA solution structures are appreciably affected by the parameters used for their refinement that describe intramolecular interactions. For the RNAs of interest here, the more realistic those parameters, the greater the similarity between solution structures and crystal structures. PMID:9876123

  3. Comparison of the quantum and classical calculations of flux density of (220) channeled positrons in Si crystal

    NASA Astrophysics Data System (ADS)

    Korotchenko, K. B.; Tukhfatullin, TA; Pivovarov, Yu L.; Eikhorn, Yu L.

    2016-07-01

    Simulation of flux-peaking effect of the 255 MeV positrons channeled in (220) Si crystals is performed in the frame of classical and quantum mechanics. Comparison of the results obtained using both approaches shows relatively good agreement.

  4. Role of Exogenous Melatonin on Cell Proliferation and Oxidant/Antioxidant System in Aluminum-Induced Renal Toxicity.

    PubMed

    Karabulut-Bulan, Omur; Bayrak, Bertan Boran; Arda-Pirincci, Pelin; Sarikaya-Unal, Guner; Us, Huseyin; Yanardag, Refiye

    2015-11-01

    Aluminum has toxic potential on humans and animals when it accumulates in various tissues. It was shown in a number of studies that aluminum causes oxidative stress by free radical formation and lipid peroxidation in tissues and thus may cause damage in target organs. Although there are numerous studies investigating aluminum toxicity, biochemical mechanisms of the damage caused by aluminum have yet to be explained. Melatonin produced by pineal gland was shown to be an effective antioxidant. Since kidneys are target organs for aluminum accumulation and toxicity, we have studied the role of melatonin against aluminum-induced renal toxicity in rats. Wistar albino rats were divided into five groups. Group I served as control, and received only physiological saline; group II served as positive control for melatonin, and received ethanol and physiological saline; group III received melatonin (10 mg/kg); group IV received aluminum sulfate (5 mg/kg) and group V received aluminum sulfate and melatonin (in the same dose), injected three times a week for 1 month. Administration of aluminum caused degenerative changes in renal tissues, such as increase in metallothionein immunoreactivity and decrease in cell proliferation. Moreover, uric acid and lipid peroxidation levels and xanthine oxidase activity increased, while glutathione, catalase, superoxide dismutase, paraoxonase 1, glucose-6-phosphate dehydrogenase, and sodium potassium ATPase activities decreased. Administration of melatonin mostly prevented these symptoms. Results showed that melatonin is a potential beneficial agent for reducing damage in aluminum-induced renal toxicity. PMID:25855374

  5. Image Correlation Applied to Single Crystal Plasticity Experiments and Comparison to Strain Gage Data

    SciTech Connect

    LeBlanc, M M; Florando, J N; Lassila, D H; Schmidt, T; Tyson II, J

    2005-06-29

    Full-field optical techniques are becoming increasingly popular for measuring the deformation of materials, especially in materials that exhibit non-uniform behavior. While there are many full-field techniques available (e.g. moire interferometry, electronic speckle pattern interferometry (ESPI), holography, and image correlation [1]), for our study of the deformation of single crystals, the image correlation technique was chosen for its insensitivity to vibrations and ability to measure large strains. While the theory and development of the algorithms for image correlation have been presented elsewhere [2,3] a comparative study to a conventional strain measurement device, such as a strain gage rosette, is desired to test the robustness and accuracy of the technique. The 6 Degrees of Freedom (6DOF) experiment, which was specifically designed to validate dislocation dynamics (DD) simulations [4], is ideally suited to compare the two methods. This experiment is different from previous experiments on single crystals in that it allows the crystal to deform essentially unconstrained, in both the elastic and plastic regimes, by allowing the bottom of the sample to move as the sample is being compressed. This unconstrained motion prevents the internal crystal planes from rotating during the deformation as typically seen in the pioneering work of Schmid [5] and Taylor [6]. In the early development of the 6DOF apparatus, stacked strain gage rosettes were used to provide the strain data [7]. While very accurate at small strains, strain gages provide an averaged measurement over a small area and cannot be used to measure the inhomogeneous plastic strains that typically occur during the 6DOF experiment. An image correlation technique can measure the full-field in-plane and out-of-plane deformation that occurs in single crystals, and a comparison to the strain gage data at small strains can test the accuracy of the method.

  6. Strength of orthoenstatite single crystals at mantle pressure and temperature and comparison with olivine

    NASA Astrophysics Data System (ADS)

    Raterron, Paul; Fraysse, Guillaume; Girard, Jennifer; Holyoke, Caleb W.

    2016-09-01

    Oriented single crystals of orthopyroxenes (OPx) were deformed in axisymmetric compression in the D-DIA at pressure and temperature in excess of 3 GPa and 1040 °C. Two crystal orientations were tested with the compression axis parallel to either [101]c crystallographic direction, to investigate [001](100) dislocation slip-system strength, or [011]c direction to investigate [001](010) slip-system strength. These slip systems are the most active in orthopyroxenes. Applied differential stresses and specimen strain rates were measured in situ by synchrotron X-ray diffraction and radiography. We used these data and comparison with previously reported low-pressure flow laws for protoenstatite and orthoenstatite to determine the power law parameters for the deformation of orthoenstatite crystals, which characterize OPx dislocation slip-system strengths. Applying these laws at reasonable mantle stresses along oceanic and continental geotherms indicates that OPx [001](100) slip system is weaker than OPx [001](010) slip system to ∼260 km depth where the strengths converge. It also indicates that both OPx slip systems are significantly stronger than olivine slip systems throughout the upper mantle, except in the upper most mantle, in the lithosphere, were OPx [001](100) slip system may be as weak or even weaker than olivine [100](010) easy slip system.

  7. Aluminum inhibits neurofilament assembly, cytoskeletal incorporation, and axonal transport. Dynamic nature of aluminum-induced perikaryal neurofilament accumulations as revealed by subunit turnover.

    PubMed

    Shea, T B; Wheeler, E; Jung, C

    1997-01-01

    The mechanism by which aluminum induces formation of perikaryal neurofilament (NF) inclusions remains unclear. Aluminum treatment inhibits: 1. The incorporation of newly synthesized NF subunits into Triton-insoluble cytoskeleton of axonal neurites; 2. Their degradation and dephosphorylation; 3. Their translocation into axonal neurites. It also fosters the accumulation of phosphorylated NFs within perikarya. In the present study, we addressed the relationship among these effects. Aluminum reduced the assembly of newly synthesized NF subunits into NFs. During examination of those subunits that did assemble in the presence of aluminum, it was revealed that aluminum also interfered with transport of newly assembled NFs into axonal neurites. Similarly, a delay in axonal transport of microinjected biotinylated NF-H was observed in aluminum-treated cells. Aluminum also inhibited the incorporation of newly synthesized and microinjected subunits into the Triton-insoluble cytoskeleton within both perikarya and neurites. Once incorporated into Triton-insoluble cytoskeletons, however, biotinylated subunits were retained within perikarya of aluminum-treated cells to a greater extent than within untreated cells. Notably, these subunits were depleted in the presence and absence of aluminum within 48 h, despite the persistence of the aluminum-induced perikaryal accumulation itself, suggesting that individual NF subunits undergo turnover even within aluminum-induced perikaryal accumulations. These findings demonstrate that aluminum interferes with multiple aspects of neurofilament dynamics and furthermore leaves open the possibility that aluminum-induced perikaryal NF whorls may not represent permanent structures, but rather may require continued recruitment of cytoskeletal constituents. PMID:9437656

  8. Crystal growth of pure substances: Phase-field simulations in comparison with analytical and experimental results

    NASA Astrophysics Data System (ADS)

    Nestler, B.; Danilov, D.; Galenko, P.

    2005-07-01

    A phase-field model for non-isothermal solidification in multicomponent systems [SIAM J. Appl. Math. 64 (3) (2004) 775-799] consistent with the formalism of classic irreversible thermodynamics is used for numerical simulations of crystal growth in a pure material. The relation of this approach to the phase-field model by Bragard et al. [Interface Science 10 (2-3) (2002) 121-136] is discussed. 2D and 3D simulations of dendritic structures are compared with the analytical predictions of the Brener theory [Journal of Crystal Growth 99 (1990) 165-170] and with recent experimental measurements of solidification in pure nickel [Proceedings of the TMS Annual Meeting, March 14-18, 2004, pp. 277-288; European Physical Journal B, submitted for publication]. 3D morphology transitions are obtained for variations in surface energy and kinetic anisotropies at different undercoolings. In computations, we investigate the convergence behaviour of a standard phase-field model and of its thin interface extension at different undercoolings and at different ratios between the diffuse interface thickness and the atomistic capillary length. The influence of the grid anisotropy is accurately analyzed for a finite difference method and for an adaptive finite element method in comparison.

  9. A Fast Scanning Calorimetric Comparison Study of Crystallization Behavior between Semi-crystalline Polymers and Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Zhou, Dongshan; Jiang, Jing; Wei, Lai; Huang, Zhijie; Xue, Gi

    2013-03-01

    Mesomorphic state with similar liquid crystal order was found to precede the crystallization in many polymers, so the study of nucleation and crystallization from a liquid crystal can provide reference for the study of polymers. The same procedure to study the nucleation and crystallization of semi-crystalline polymers was used to study 4-cyano-4'-octyloxy biphenyl-carbonitrile (8OCB). Different from metastable semi-crystalline polymers of multi-folded chains, whose melting temperature was basically continuously dependent on the crystallization temperature, melting temperature of 8OCB should have definite values, corresponding to disordering of four different polymorphism modifications at 309.0 K, 319.0 K, 325.0 K, and 327.0K, respectively. But, a lower temperature melting peak below 300K was found when 8OCB was annealed at temperature below 250K. More importantly, the peak temperature shifted positively with the increasing annealing temperature, just the same as that of semi-crystalline polymers. At the moment, we were not sure about the structure of the metamorphism and why small molecular liquid crystal showed similar melting behavior that was thought only inherited to chain like semi-crystalline polymers. This work is financially supported by the 973 Program(2012CB821500) and NSFC (No: 21027006,21274059)

  10. Optical, thermal, and mechanical characterization of photonic crystal fibers: results and comparisons

    NASA Astrophysics Data System (ADS)

    Borzycki, Krzysztof; Kobelke, Jens; Schuster, Kay; Wójcik, Jan

    2010-04-01

    Six photonic crystal fibers (PCFs) were characterized at NIT laboratory participating in COST Action 299 "FIDES", allowing for comparisons of properties and their dependence on fiber design. Samples tested included three nonlinear fibers with germanium doped core, two fibers with un-doped core and honeycomb photonic structure, and a "PANDAlike" PCF with a pair of large holes along an un-doped core. Tests included optical time domain reflectometer (OTDR) measurements, spectral loss, polarization mode dispersion (PMD) and its variations with temperature, fiber twist and axial strain. Elastooptic coefficient was measured for 2 fibers. Most samples exhibited high PMD, up to 3 ps/m. PMD was usually reduced by twisting the fiber, but twist sensitivity varied widely. The "PANDA-like" PCF, however, had PMD virtually unaffected by both twist and tensile strain; the latter property made it different from true PANDA fiber tested for comparison. Intensity of backscattering in each PCF was stronger compared to a standard telecom single mode fiber (SMF), by a factor up to 110x.

  11. Protective effects of low-intensity pulsed ultrasound on aluminum-induced cerebral damage in Alzheimer's disease rat model

    NASA Astrophysics Data System (ADS)

    Lin, Wei-Ting; Chen, Ran-Chou; Lu, Wen-Wei; Liu, Shing-Hwa; Yang, Feng-Yi

    2015-04-01

    The protein expressions of neurotrophic factors can be enhanced by low-intensity pulsed ultrasound (LIPUS) stimulation in the brain. The purpose of this study was to demonstrate the protective effect of LIPUS stimulation against aluminum-induced cerebral damage in Alzheimer's disease rat model. LIPUS was administered 7 days before each aluminum chloride (AlCl3) administration, and concomitantly given with AlCl3 daily for a period of 6 weeks. Neurotrophic factors in hippocampus were measured by western blot analysis. Behavioral changes in the Morris water maze and elevated plus maze were examined in rats after administration of AlCl3. Various biochemical analyses were performed to evaluate the extent of brain damages. LIPUS is capable of prompting levels of brain-derived neurotrophic factor (BDNF), glial cell line-derived neurotrophic factor (GDNF), and vascular endothelial growth factor (VEGF) in rat brain. AlCl3 administration resulted in a significant increase in the aluminum concentration, acetylcholinesterase activity and beta-amyloid (Aβ) deposition in AlCl3 treated rats. LIPUS stimulation significantly attenuated aluminum concentration, acetylcholinesterase activity, Aβ deposition and karyopyknosis in AlCl3 treated rats. Furthermore, LIPUS significantly improved memory retention in AlCl3-induced memory impairment. These experimental results indicate that LIPUS has neuroprotective effects against AlCl3-induced cerebral damages and cognitive dysfunction.

  12. Protective effects of low-intensity pulsed ultrasound on aluminum-induced cerebral damage in Alzheimer's disease rat model

    PubMed Central

    Lin, Wei-Ting; Chen, Ran-Chou; Lu, Wen-Wei; Liu, Shing-Hwa; Yang, Feng-Yi

    2015-01-01

    The protein expressions of neurotrophic factors can be enhanced by low-intensity pulsed ultrasound (LIPUS) stimulation in the brain. The purpose of this study was to demonstrate the protective effect of LIPUS stimulation against aluminum-induced cerebral damage in Alzheimer's disease rat model. LIPUS was administered 7 days before each aluminum chloride (AlCl3) administration, and concomitantly given with AlCl3 daily for a period of 6 weeks. Neurotrophic factors in hippocampus were measured by western blot analysis. Behavioral changes in the Morris water maze and elevated plus maze were examined in rats after administration of AlCl3. Various biochemical analyses were performed to evaluate the extent of brain damages. LIPUS is capable of prompting levels of brain-derived neurotrophic factor (BDNF), glial cell line-derived neurotrophic factor (GDNF), and vascular endothelial growth factor (VEGF) in rat brain. AlCl3 administration resulted in a significant increase in the aluminum concentration, acetylcholinesterase activity and beta-amyloid (Aβ) deposition in AlCl3 treated rats. LIPUS stimulation significantly attenuated aluminum concentration, acetylcholinesterase activity, Aβ deposition and karyopyknosis in AlCl3 treated rats. Furthermore, LIPUS significantly improved memory retention in AlCl3-induced memory impairment. These experimental results indicate that LIPUS has neuroprotective effects against AlCl3-induced cerebral damages and cognitive dysfunction. PMID:25873429

  13. Comparison between pure and deuterated potassium acid phthalate (DKAP) single crystals

    NASA Astrophysics Data System (ADS)

    Mohan Kumar, R.; Rajan Babu, D.; Murugakoothan, P.; Jayavel, R.

    2002-11-01

    Single crystals of pure and deuterated potassium acid phthalate (DKAP) have been grown from aqueous solution by slow cooling method. The effect of deuterium on morphology and crystal properties has been studied. Powder X-ray diffraction analysis confirms the structure and changes in lattice parameter values for the deuterated crystals. The presence of deuterium in the crystal lattice has been confirmed by FTIR analysis. The DKAP crystals possess relatively lower hardness values than the pure crystals. The transmittance of DKAP is found to be higher than KAP crystals.

  14. Luminescence of SiO2 and GeO2 crystals with rutile structure. Comparison with α-quartz crystals and relevant glasses (Review Article)

    NASA Astrophysics Data System (ADS)

    Trukhin, A. N.

    2016-07-01

    Luminescence properties of SiO2 in different structural states are compared. Similar comparison is made for GeO2. Rutile and α-quartz structures as well as glassy state of these materials are considered. Main results are that for α-quartz crystals the luminescence of self-trapped exciton is the general phenomenon that is absent in the crystal with rutile structure. In rutile structured SiO2 (stishovite) and GeO2 (argutite) the main luminescence is due to a host material defect existing in as-received (as-grown) samples. The defect luminescence possesses specific two bands, one of which has a slow decay (for SiO2 in the blue and for GeO2, in green range) and another, a fast ultraviolet (UV) band (4.75 eV in SiO2 and at 3 eV in GeO2). In silica and germania glasses, the luminescence of self-trapped exciton coexists with defect luminescence. The latter also contains two bands: one in the visible range and another in the UV range. The defect luminescence of glasses was studied in details during last 60-70 years and is ascribed to oxygen deficient defects. Analogous defect luminescence in the corresponding pure nonirradiated crystals with α-quartz structure is absent. Only irradiation of a α-quartz crystal by energetic electron beam, γ-rays and neutrons provides defect luminescence analogous to glasses and crystals with rutile structure. Therefore, in glassy state the structure containing tetrahedron motifs is responsible for existence of self-trapped excitons and defects in octahedral motifs are responsible for oxygen deficient defects.

  15. A new single crystal diamond dosimeter for small beam: comparison with different commercial active detectors

    NASA Astrophysics Data System (ADS)

    Marsolat, F.; Tromson, D.; Tranchant, N.; Pomorski, M.; Le Roy, M.; Donois, M.; Moignau, F.; Ostrowsky, A.; De Carlan, L.; Bassinet, C.; Huet, C.; Derreumaux, S.; Chea, M.; Cristina, K.; Boisserie, G.; Bergonzo, P.

    2013-11-01

    Recent developments of new therapy techniques using small photon beams, such as stereotactic radiotherapy, require suitable detectors to determine the delivered dose with a high accuracy. The dosimeter has to be as close as possible to tissue equivalence and to exhibit a small detection volume compared to the size of the irradiation field, because of the lack of lateral electronic equilibrium in small beam. Characteristics of single crystal diamond (tissue equivalent material Z = 6, high density) make it an ideal candidate to fulfil most of small beam dosimetry requirements. A commercially available Element Six electronic grade synthetic diamond was used to develop a single crystal diamond dosimeter (SCDDo) with a small detection volume (0.165 mm3). Long term stability was studied by irradiating the SCDDo in a 60Co beam over 14 h. A good stability (deviation less than ± 0.1%) was observed. Repeatability, dose linearity, dose rate dependence and energy dependence were studied in a 10 × 10 cm2 beam produced by a Varian Clinac 2100 C linear accelerator. SCDDo lateral dose profile, depth dose curve and output factor (OF) measurements were performed for small photon beams with a micro multileaf collimator m3 (BrainLab) attached to the linac. This study is focused on the comparison of SCDDo measurements to those obtained with different commercially available active detectors: an unshielded silicon diode (PTW 60017), a shielded silicon diode (Sun Nuclear EDGE), a PinPoint ionization chamber (PTW 31014) and two natural diamond detectors (PTW 60003). SCDDo presents an excellent spatial resolution for dose profile measurements, due to its small detection volume. Low energy dependence (variation of 1.2% between 6 and 18 MV photon beam) and low dose rate dependence of the SCDDo (variation of 1% between 0.53 and 2.64 Gy min-1) are obtained, explaining the good agreement between the SCDDo and the efficient unshielded diode (PTW 60017) in depth dose curve measurements. For

  16. Comparison of the solution and crystal conformations of (G + C)-rich fragments of DNA.

    PubMed Central

    Vorlícková, M; Subirana, J A; Chládková, J; Tejralová, I; Huynh-Dinh, T; Arnold, L; Kypr, J

    1996-01-01

    DNA fragments crystallize in an unpredictable manner, and relationships between their crystal and solution conformations still are not known. We have studied, using circular dichroism spectroscopy, solution conformations of (G + C)-rich DNA fragments, the crystal structures of which were solved in the laboratory of one of the present authors. In aqueous trifluorethanol (TFE) solutions, all of the examined oligonucleotides adopted the same type of double helix as in the crystal. Specifically, the dodecamer d(CCCCCGCGGGGG) crystalized as A-DNA and isomerized into A-DNA at high TFE concentrations. On the other hand, the hexamer d(CCGCGG) crystallized in Z-form containing tilted base pairs, and high TFE concentrations cooperatively transformed it into the same Z-form as adopted by the RNA hexamer r(CGCGCG), although d(CCGCGG) could isomerize into Z-DNA in the NaCl + NiCl2) aqueous solution. The fragments crystallizing as B-DNA remained B-DNA, regardless of the solution conditions, unless they denatured or aggregated. Effects on the oligonucleotide conformation of 2-methyl-2,4-pentanediol and other crystallization agents were also studied. 2-Methyl-2,4-pentanediol induced the same conformational transitions as TFE but, in addition, caused an oligonucleotide condensation that was also promoted by the other crystallization agents. The present results indicate that the crystal double helices of DNA are stable in aqueous TFE rather than aqueous solution. PMID:8874026

  17. Comparison of the crystal and solution structures of calmodulin and troponin C

    SciTech Connect

    Heidorn, D.B.; Trewhella, J.

    1988-02-09

    X-ray solution scattering data from skeletal muscle troponin C and from calmodulin have been measured. Modeling studies based on the crystal structure coordinates for these proteins show discrepancies between the solution data and the crystal structure that indicate that if the size and shape of the globular domains are the same in solution as in the crystal, the distances between them must be smaller by several angstroms. Bringing the globular domains closer together requires structural changes in the interconnecting helix that joins them.

  18. Evaluating the potential role of pomegranate peel in aluminum-induced oxidative stress and histopathological alterations in brain of female rats.

    PubMed

    Abdel Moneim, Ahmed E

    2012-12-01

    Studies have shown that pomegranate, Punica granatum Linn. (Lythraceae), has remarkable biological and medicinal properties. However, the effects of pomegranate peel methanolic extract (PPME) on the aluminum-induced oxidative stress and histopathological change have not been reported yet. To determine the effect of PPME (200 mg/kg bwt) on the aluminum chloride (AlCl₃; 34 mg/kg bwt)-induced neurotoxicity, aluminum accumulation in brain and oxidant/antioxidant status were determined. The change of brain structure was investigated with hematoxylin and eosin, and anti-apoptosis effects of PPME were analyzed by immunohistochemistry. The present study showed an indication of carcinogenicity in the AlCl₃-treated group representing an increase in tissue tumor markers such as tumor necrosis factor-α and angiogenin and inflammation by inducing an increase in prostaglandin E2 and prostaglandin F2α. PPME protected brain through decreasing the aluminum accumulation and stimulating antioxidant activities and anti-apoptotic proteins namely Bcl-2. Therefore, these results indicated that pomegranate peel methanolic extract could inhibit aluminum-induced oxidative stress and histopathological alternations in brain of female rats, and these effects may be related to anti-apoptotic and antioxidants activities. PMID:22945624

  19. Crystal Structures of Precise Functional Copolymers: Atomistic Molecular Dynamics Simulations and Comparisons with Experiments

    NASA Astrophysics Data System (ADS)

    Trigg, Edward B.; Stevens, Mark J.; Winey, Karen I.

    Layered crystal structures have been observed in linear poly(ethylene-co-acrylic acid) in which the carboxylic acid groups are placed precisely every 21 carbon atoms along the backbone. The alkane segments form structures resembling orthorhombic polyethylene crystals, while the acid groups form continuous domains that may act as pathways for ion conduction. Further details of the crystal structure have been difficult to elucidate experimentally, but could be important for understanding structure-property relationships. Here, two classes of crystal structures are evaluated via atomistic molecular dynamics: extended chain structures, wherein the polymer backbones are highly extended in near-trans conformations, and adjacent reentry structures, wherein the polymer backbones conform in adjacent reentry loops near the site of each covalently-bonded acid group. Energies of relaxed structures and hydrogen bonding states are compared, and X-ray scattering and other experimental data is compared with the simulation results.

  20. Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination

    PubMed Central

    Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar

    2015-01-01

    The quality of diffraction data obtained using silver and molybdenum microsources has been compared for six model compounds with a wide range of absorption factors. The experiments were performed on two 30 W air-cooled Incoatec IµS microfocus sources with multilayer optics mounted on a Bruker D8 goniometer with a SMART APEX II CCD detector. All data were analysed, processed and refined using standard Bruker software. The results show that Ag Kα radiation can be beneficial when heavy elements are involved. A numerical absorption correction based on the positions and indices of the crystal faces is shown to be of limited use for the highly focused microsource beams, presumably because the assumption that the crystal is completely bathed in a (top-hat profile) beam of uniform intensity is no longer valid. Fortunately the empirical corrections implemented in SADABS, although originally intended as a correction for absorption, also correct rather well for the variations in the effective volume of the crystal irradiated. In three of the cases studied (two Ag and one Mo) the final SHELXL R1 against all data after application of empirical corrections implemented in SADABS was below 1%. Since such corrections are designed to optimize the agreement of the intensities of equivalent reflections with different paths through the crystal but the same Bragg 2θ angles, a further correction is required for the 2θ dependence of the absorption. For this, SADABS uses the transmission factor of a spherical crystal with a user-defined value of μr (where μ is the linear absorption coefficient and r is the effective radius of the crystal); the best results are obtained when r is biased towards the smallest crystal dimension. The results presented here suggest that the IUCr publication requirement that a numerical absorption correction must be applied for strongly absorbing crystals is in need of revision. PMID:26089746

  1. Comparison of optical properties of pure and doped lithium tetraborate single crystals and glasses

    NASA Astrophysics Data System (ADS)

    Patra, G. D.; Singh, A. K.; Singh, S. G.; Tyagi, M.; Sen, S.; Tiwari, B.; Gadkari, S. C.

    2012-06-01

    High optical quality Li2B4O7 (LTB) single crystals and glassy phases of pure, doped (Cu, Ag) and co-doped with Cu+Ag have been grown by Czochralski crystal pulling and melt quenching techniques respectively. They were characterized through photoluminescence (PL), thermoluminescence (TL), and UV-VIS-NIR transmission measurements. The PL of glass phase shows light yield comparable to that of single crystal. 80-85 % optical transmission in the range 350-800 nm revealed good optical quality of the glasses which is comparable to the single crystals though the glasses have higher cut off wavelength (lower energy). TL glow peaks of Cu doped LTB single crystal at 200 °C and for Cu+Ag co-doped LTB single crystals at around 170°C and 240°C are useful for the dosimetry applications and found to be linear in the range from 1mGy to 1kGy. However, in glasses no TL was observed in spite of a good PL yield.

  2. Performance comparison of nonlinear crystals for frequency doubling of an 894nm Cs vapor laser

    NASA Astrophysics Data System (ADS)

    Zhdanov, B. V.; Shaffer, M. K.; Lu, Y.; Naumann, B.; Genda, T.; Knize, R. J.

    2010-11-01

    An examination of the efficiencies of three commonly used nonlinear crystals (PPKTP, LBO, and BiBO) when generating second harmonic of a Cesium laser is presented. The experiment investigates both the intracavity and single pass second harmonic generation of 895 nm Cs laser light when operating in quasi-CW and in CW modes and pumped by several watts. A degradation of the conversion efficiencies for each crystal was observed when high fundamental powers or a high duty cycle of the pump were used. For a Cs laser operating at 894nm, PPKTP is found to be the optimal crystal for intracavity SHG in both pulsed and CW modes when operating at SHG powers of several watts. At higher powers, however, the increased absorption coefficient of PPKTP at 447nm, compared to that of BiBO or LBO, may become significant to where another crystal will be more appropriate for this application. Maximum blue light power obtained with PPKTP crystal was about 1.5W in CW mode and 2.5W in QCW.

  3. Defect Density Comparison of Detached versus Attached Bridgman Grown Germanium Crystals

    NASA Technical Reports Server (NTRS)

    Schweizer, M.; Cobb, S. D.; Volz, M. P.; Szofran, F. R.; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    Semiconductor Bridgman growth without contact between the growing crystal and the growth ampoule has been observed on Earth in the last few years during several experiments. Previously, this so-called detached or dewetted growth phenomenon occurred preferentially under microgravity conditions due to the absence of the hydrostatic pressure. Many theoretical as well as experimental investigations helped to provide a better understanding of the mechanism and to identify the parameters leading to the detachment. Thus, recent attempts to get stable detached growth under terrestrial conditions by Duffar et al. growing III-V compounds and our own group with germanium and germanium-silicon alloys were frequently successful. At this conference we present the results of several germanium growth experiments performed in pyrolytic boron nitride containers. To exert an influence on the pressure ratio above and below the melt we used closed-bottom and open-bottom containers. This resulted in mainly detached-grown single crystals with the closed-bottom crucibles and attached single crystals with the open-bottom tubes. Evidence of detached growth is obtained from the crystal surface with a combination of axial profilometer scans and optical and electron microscopy. Detailed investigations of the defect structure, which is the main focus of this presentation, have shown an improvement of the crystal quality in the detached-grown samples, with a strong reduction of the etch pit density by about two orders of magnitude.

  4. Comparison of ordered and disordered silicon nanowire arrays: experimental evidence of photonic crystal modes.

    PubMed

    Dhindsa, Navneet; Saini, Simarjeet S

    2016-05-01

    We experimentally compared the reflectance between ordered and disordered silicon nanowires to observe the evidence of photonic crystal modes. For similar diameters, the resonance peaks for the ordered nanowires at a spacing of 400 nm was at a shorter wavelength than the disordered nanowires, consistent to the excitation of photonic crystal modes. Furthermore, the resonant wavelength didn't shift while changing the density of the disordered nanowires, whereas there was a significant shift observed in the ordered ones. At an ordered spacing of 800 nm, the resonance wavelength approached that of the disordered structures, indicating that the ordered structures were starting to behave like individual waveguides. To our knowledge, this is the first direct experimental observation of photonic crystal modes in vertical periodic silicon nanowire arrays. PMID:27128070

  5. Comparison of finite element and fast Fourier transform crystal plasticity solvers for texture prediction

    NASA Astrophysics Data System (ADS)

    Liu, B.; Raabe, D.; Roters, F.; Eisenlohr, P.; Lebensohn, R. A.

    2010-12-01

    We compare two full-field formulations, i.e. a crystal plasticity fast Fourier transform-based (CPFFT) model and the crystal plasticity finite element model (CPFEM) in terms of the deformation textures predicted by both approaches. Plane-strain compression of a 1024-grain ensemble is simulated with CPFFT and CPFEM to assess the models in terms of their predictions of texture evolution for engineering applications. Different combinations of final textures and strain distributions are obtained with the CPFFT and CPFEM models for this 1024-grain polycrystal. To further understand these different predictions, the correlation between grain rotations and strain gradients is investigated through the simulation of plane-strain compression of bicrystals. Finally, a study of the influence of the initial crystal orientation and the crystallographic neighborhood on grain rotations and grain subdivisions is carried out by means of plane-strain compression simulations of a 64-grain cluster.

  6. Comparison of tunable lasers based on diode pumped Tm-doped crystals

    NASA Astrophysics Data System (ADS)

    Šulc, Jan; Jelínková, Helena; Koranda, Petr; Černý, Pavel; Jabczyński, Jan K.; Żendzian, Waldemar; Kwiatkowski, Jacek; Urata, Yoshiharu; Higuchi, Mikio

    2008-12-01

    We report on continuously tunable operation of a diode pumped lasers based on Tm-doped materials, emitting in the 1.8 - 2.μ1 m spectral band. In our study we compare results obtained with three various single crystals doped by Tm3+ ions: Yttrium Aluminum perovskite YAP (YAlO3), Gadolinium orthovanadate GdVO4, and Yttrium Lithium Fluoride YLF (YLiF4). Following samples were available: the 3mm long a-cut crystal rod of Tm:YAP with 4% at. Tm/Y (diameter 3 mm); the 8mm long b-cut crystal rod of Tm:YLF with 3.5% at. Tm/Y (diameter 3 mm); the 2.7mm long a-cut crystal block of Tm:GdVO4 with 2% at. Tm/Gd (crystal face 5×3 mm). For active medium pumping, the laser diode radiation was used. Because the tested samples differs significantly in absorption spectra, two fibre-coupled (core diameter 400 µm) temperature-tuned laser diodes were used: first operating at wavelength 793nm was used for Tm:YAP and Tm:YLF; the second operating at wavelength 802nm was used for Tm:GdVO4. In both cases, the continuous power up to 20W was available for pumping. The diode radiation was focused into the active crystal by two achromatic doublet lenses with the focal length f = 75 mm. The measured radius of pumping beam focus inside the crystal was 260 µm. The longitudinally diode pumped crystals were tested in linear, 80mm long, hemispherical laser cavity. The curved (radius 150mm) output coupler reflectivity was ~ 97 % in range from 1.8 up to 2.1 μm. The pumping flat mirror had maximal reflectivity in this range and it had high transmission around 0.8 μm. A 1.5mm thick birefringent plate made from quartz (Lyot filter) inserted under a Brewster's angle was used as a tuning element. This plate was placed inside the resonator between the crystal and the output coupler. Using Tm:YAP crystal, the maximal output power of 2.8W in this set-up was obtained. The laser could be tuned from 1865nm up to 2036nm with a maximum at 1985 nm. Laser based on Tm:YLF crystal was tunable from 1835nm up to

  7. A comparison of an elliptical multipole wiggler and crystal optics for the production of circularly polarized x-rays

    SciTech Connect

    Lang, J.C.; Srajer, G.; Dejus, R.J.

    1995-06-19

    Recently, there has been a great deal of interest in polarization modulated x-ray diffraction and spectroscopy techniques. In particular, the importance of photon helicity in spin-dependent magnetic interactions has expanded the need for high quality circularly polarized x-ray sources with fast switching capabilities. Because circularly polarized photons couple differently with the magnetic moment of an atom than do neutrons, they are able to provide unique magnetic information not accessible by neutron techniques. The development of experiments utilizing circularly polarized x-rays, however, has been hampered by the lack of efficient sources. Two different approaches for the production of circularly polarized x-rays have attracted the most attention; (i) employing specialized insertion devices, and (ii) utilizing x-ray phase retarders based on perfect crystal optics. For soft x-rays (0.1--3.0 keV), source development has centered primarily on insertion devices because there are currently no crystal or multilayer polarizing optics available that cover that full energy range. For harder x-rays (>3.0 keV), however, phase retarding optics have been demonstrated, but whether these optics or insertion devices provide the most efficient circularly polarized x-ray source in this energy regime has remained a matter of contention. Advocates of each method have made qualitative statements about their advantages, i.e., insertion devices provide a larger flux and phase retarders provide a higher degree of circular polarization, yet a detailed quantitative comparison has been lacking. In this paper, we attempt to provide such a comparison by examining the efficiencies of an elliptical multipole wiggler (EMW) and a standard undulator followed by phase retarding crystal optics.

  8. Comparison of measured and computed phase functions of individual tropospheric ice crystals

    NASA Astrophysics Data System (ADS)

    Stegmann, Patrick G.; Tropea, Cameron; Järvinen, Emma; Schnaiter, Martin

    2016-07-01

    Airplanes passing the incuda (lat. anvils) regions of tropical cumulonimbi-clouds are at risk of suffering an engine power-loss event and engine damage due to ice ingestion (Mason et al., 2006 [1]). Research in this field relies on optical measurement methods to characterize ice crystals; however the design and implementation of such methods presently suffer from the lack of reliable and efficient means of predicting the light scattering from ice crystals. The nascent discipline of direct measurement of phase functions of ice crystals in conjunction with particle imaging and forward modelling through geometrical optics derivative- and Transition matrix-codes for the first time allow us to obtain a deeper understanding of the optical properties of real tropospheric ice crystals. In this manuscript, a sample phase function obtained via the Particle Habit Imaging and Polar Scattering (PHIPS) probe during a measurement campaign in flight over Brazil will be compared to three different light scattering codes. This includes a newly developed first order geometrical optics code taking into account the influence of the Gaussian beam illumination used in the PHIPS device, as well as the reference ray tracing code of Macke and the T-matrix code of Kahnert.

  9. Comparison of Solution and Crystal Properties of Co(II)-Substituted Human Carbonic Anhydrase II

    PubMed Central

    Avvaru, Balendu Sankara; Arenas, Daniel J.; Tu, Chingkuang; Tanner, D. B.; McKenna, Robert; Silverman, David N.

    2010-01-01

    The visible absorption of crystals of Co(II)-substituted human carbonic anhydrase II (Co(II)-HCA II) were measured over a pH range of 6.0 to 11.0 giving an estimate of pKa 8.4 for the ionization of the metal-bound water in the crystal. This is higher by about 1.2 pKa units than the pKa near 7.2 for Co(II)-CA II in solution. This effect is attributed to a nonspecific ionic strength effect of 1.4 M citrate in the precipitant solution used in the crystal growth. A pKa of 8.3 for the aqueous ligand of the cobalt was measured for Co(II)-HCA II in solution containing 0.8 M citrate. Citrate is not an inhibitor of the catalytic activity of Co(II)-HCA II and was not observed in crystal structures. The X-ray structures at 1.5–1.6Å resolution of Co(II)-HCA II were determined for crystals prepared at pH 6.0, 8.5 and 11.0 and revealed no conformational changes of amino-acid side chains as a result of the use of citrate. However, the studies of Co(II)-HCA II did reveal a change in metal coordination from tetrahedral at pH 11 to a coordination consistent with a mixed population of both tetrahedral and penta-coordinate at pH 8.5 to an octahedral geometry characteristic of the oxidized enzyme Co(III)-HCA II at pH 6.0. PMID:20637176

  10. A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques

    SciTech Connect

    S Lapidus; P Stephens; K Arora; T Shattock; M Zaworotko

    2011-12-31

    We demonstrate the effectiveness and accuracy of high resolution powder diffraction for determination of cocrystal structures through a double-blind study. Structures of 10 cocrystals of varying complexity were determined independently using single crystal and powder techniques. The two methodologies give identical molecular packing and hydrogen bond topology, and an rms difference in covalent bond lengths of 0.035 {angstrom}. Powder techniques are clearly sufficient to establish a complete characterization of cocrystal geometry.

  11. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk between Monomers Comprising Cyclooxygenase-1 Homodimers

    SciTech Connect

    Sidhu, Ranjinder S.; Lee, Jullia Y.; Yuan, Chong; Smith, William L.

    2010-11-01

    Prostaglandin endoperoxide H synthases (PGHSs)-1 and -2 (also called cyclooxygenases (COXs)-1 and -2) catalyze the committed step in prostaglandin biosynthesis. Both isoforms are targets of nonsteroidal antiinflammatory drugs (NSAIDs). PGHSs are homodimers that exhibit half-of-sites COX activity; moreover, some NSAIDs cause enzyme inhibition by binding only one monomer. To learn more about the cross-talk that must be occurring between the monomers comprising each PGHS-1 dimer, we analyzed structures of PGHS-1 crystallized under five different conditions including in the absence of any tightly binding ligand and in the presence of nonspecific NSAIDs and of a COX-2 inhibitor. When crystallized with substoichiometric amounts of an NSAID, both monomers are often fully occupied with inhibitor; thus, the enzyme prefers to crystallize in a fully occupied form. In comparing the five structures, we only observe changes in the positions of residues 123-129 and residues 510-515. In cases where one monomer is fully occupied with an NSAID and the partner monomer is incompletely occupied, an alternate conformation of the loop involving residues 123-129 is seen in the partially occupied monomer. We propose, on the basis of this observation and previous cross-linking studies, that cross-talk between monomers involves this mobile 123-129 loop, which is located at the dimer interface. In ovine PGHS-1 crystallized in the absence of an NSAID, there is an alternative route for substrate entry into the COX site different than the well-known route through the membrane binding domain.

  12. A Comparison of Quartz Crystal Microbalance Measurements with Mass Spectrometer Determinations

    NASA Technical Reports Server (NTRS)

    Kruger, R.; Scialdone, J. J.; Shapiro, H.

    1972-01-01

    An experimental program was undertaken in which mass accretion rates, as determined by a liquid nitrogen cooled quartz crystal microbalance, were compared with the mass flux rates, as determined by both a cycloidal type and a quadrupole type residual gas analyzer for five simple materials. The data indicate a high degree of correlation between these instruments insofar as the shape of the curves. There are large variations however among the absolute values.

  13. Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk Between Monomers Comprising Cyclooxygenase-1 Homodimers

    PubMed Central

    Sidhu, Ranjinder S.; Lee, Jullia Y.; Yuan, Chong; Smith, William L.

    2010-01-01

    Prostaglandin endoperoxide H synthases (PGHSs)-1 and -2 (also called cyclooxygenases (COXs)-1 and -2) catalyze the committed step in prostaglandin biosynthesis. Both isoforms are targets of nonsteroidal anti-inflammatory drugs (NSAIDs). PGHSs are homodimers that exhibit half-of-sites COX activity; moreover, some NSAIDs cause enzyme inhibition by binding only one monomer. To learn more about the cross-talk that must be occurring between the monomers comprising each PGHS-1 dimer, we analyzed structures of PGHS-1 crystallized under five different conditions including in the absence of any tightly binding ligand and in the presence of non-specific NSAIDs and of a COX-2 inhibitor. When crystallized with sub-stoichiometric amounts of an NSAID, both monomers are often fully occupied with inhibitor; thus, the enzyme prefers to crystallize in a fully occupied form. In comparing the five structures, we only observe changes in the positions of residues 123-129 and residues 510-515. In cases where one monomer is fully occupied with an NSAID and the partner monomer is incompletely occupied, an alternate conformation of the loop involving residues 123-129 is seen in the partially occupied monomer. We propose, based on this observation and previous cross-linking studies, that cross-talk between monomers involves this mobile 123-129 loop, which is located at the dimer interface. In ovine PGHS-1 crystallized in the absence of an NSAID, there is an alternative route for substrate entry into the COX site different than the well-known route through the membrane binding domain. PMID:20669977

  14. Self-Consistent Theory of Elastic Properties of Strongly Anharmonic Crystals I:. General Treatment and Comparison with Computer Simulations and Experiment for Fcc Crystals

    NASA Astrophysics Data System (ADS)

    Zubov, V. I.; Sanchez, J. F.; Tretiakov, N. P.; Yusef, A. E.

    Based on the correlative method of an unsymmetrized self-consistent field,16-23 we have derived expressions for elastic constant tensors of strongly anharmonic crystals of cubic symmetry. Each isothermal elastic constant consists of four terms. The first one is the zeroth approximation containing the main anharmonicity (up to the fourth order). The second term is the quantum correction. It is important at temperatures below the De-bye characteristic temperature. Finally, the third and fourth terms are the perturbation theory corrections which take into account the influence of the correlations in atomic displacements from the lattice points and that of the high-order anharmonicity respectively. These corrections appear to be small up to the melting temperatures. It is sufficient for a personal computer to perform all our calculations with just a little computer time. A comparison with certain Monte Carlo simulations and with experimental data for Ar and Kr is made. For the most part, our results are between. The quasi-harmonic approximation fails at high temperatures, confirming once again the crucial role of strong anharmonicity.

  15. Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

    NASA Astrophysics Data System (ADS)

    Hirvonen, Petri; Ervasti, Mikko M.; Fan, Zheyong; Jalalvand, Morteza; Seymour, Matthew; Vaez Allaei, S. Mehdi; Provatas, Nikolas; Harju, Ari; Elder, Ken R.; Ala-Nissila, Tapio

    2016-07-01

    We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further used to study their mechanical, thermal, or electronic properties. By fitting to quantum-mechanical density functional theory (DFT) calculations, we show that the PFC approach is able to predict realistic formation energies and defect structures of grain boundaries. We provide an in-depth comparison of the formation energies between PFC, DFT, and molecular dynamics (MD) calculations. The DFT and MD calculations are initialized using atomic configurations extracted from PFC ground states. Finally, we use the PFC approach to explicitly construct large realistic polycrystalline samples and characterize their properties using MD relaxation to demonstrate their quality.

  16. Shock compression modeling of metallic single crystals: comparison of finite difference, steady wave, and analytical solutions

    DOE PAGESBeta

    Lloyd, Jeffrey T.; Clayton, John D.; Austin, Ryan A.; McDowell, David L.

    2015-07-10

    Background: The shock response of metallic single crystals can be captured using a micro-mechanical description of the thermoelastic-viscoplastic material response; however, using a such a description within the context of traditional numerical methods may introduce a physical artifacts. Advantages and disadvantages of complex material descriptions, in particular the viscoplastic response, must be framed within approximations introduced by numerical methods. Methods: Three methods of modeling the shock response of metallic single crystals are summarized: finite difference simulations, steady wave simulations, and algebraic solutions of the Rankine-Hugoniot jump conditions. For the former two numerical techniques, a dislocation density based framework describes themore » rate- and temperature-dependent shear strength on each slip system. For the latter analytical technique, a simple (two-parameter) rate- and temperature-independent linear hardening description is necessarily invoked to enable simultaneous solution of the governing equations. For all models, the same nonlinear thermoelastic energy potential incorporating elastic constants of up to order 3 is applied. Results: Solutions are compared for plate impact of highly symmetric orientations (all three methods) and low symmetry orientations (numerical methods only) of aluminum single crystals shocked to 5 GPa (weak shock regime) and 25 GPa (overdriven regime). Conclusions: For weak shocks, results of the two numerical methods are very similar, regardless of crystallographic orientation. For strong shocks, artificial viscosity affects the finite difference solution, and effects of transverse waves for the lower symmetry orientations not captured by the steady wave method become important. The analytical solution, which can only be applied to highly symmetric orientations, provides reasonable accuracy with regards to prediction of most variables in the final shocked state but, by construction, does not provide

  17. Shock compression modeling of metallic single crystals: comparison of finite difference, steady wave, and analytical solutions

    SciTech Connect

    Lloyd, Jeffrey T.; Clayton, John D.; Austin, Ryan A.; McDowell, David L.

    2015-07-10

    Background: The shock response of metallic single crystals can be captured using a micro-mechanical description of the thermoelastic-viscoplastic material response; however, using a such a description within the context of traditional numerical methods may introduce a physical artifacts. Advantages and disadvantages of complex material descriptions, in particular the viscoplastic response, must be framed within approximations introduced by numerical methods. Methods: Three methods of modeling the shock response of metallic single crystals are summarized: finite difference simulations, steady wave simulations, and algebraic solutions of the Rankine-Hugoniot jump conditions. For the former two numerical techniques, a dislocation density based framework describes the rate- and temperature-dependent shear strength on each slip system. For the latter analytical technique, a simple (two-parameter) rate- and temperature-independent linear hardening description is necessarily invoked to enable simultaneous solution of the governing equations. For all models, the same nonlinear thermoelastic energy potential incorporating elastic constants of up to order 3 is applied. Results: Solutions are compared for plate impact of highly symmetric orientations (all three methods) and low symmetry orientations (numerical methods only) of aluminum single crystals shocked to 5 GPa (weak shock regime) and 25 GPa (overdriven regime). Conclusions: For weak shocks, results of the two numerical methods are very similar, regardless of crystallographic orientation. For strong shocks, artificial viscosity affects the finite difference solution, and effects of transverse waves for the lower symmetry orientations not captured by the steady wave method become important. The analytical solution, which can only be applied to highly symmetric orientations, provides reasonable accuracy with regards to prediction of most variables in the final shocked state but, by construction, does not provide insight

  18. Numerical comparison between conventional dispersion compensating fibers and photonic crystal fibers as lumped Raman amplifiers.

    PubMed

    Castellani, C E S; Cani, S P N; Segatto, M E V; Pontes, M J; Romero, M A

    2009-12-01

    In this paper we discuss the use of photonic crystal fibers (PCFs) as discrete devices for simultaneous wideband dispersion compensation and Raman amplification. The performance of the PCFs in terms of gain, ripple, optical signal-to-noise ratio (OSNR) and required fiber length for complete dispersion compensation is compared with conventional dispersion compensating fibers (DCFs). The main goal is to determine the minimum PCF loss beyond which its performance surpasses a state-of-the-art DCF and justifies practical use in telecommunication systems. PMID:20052245

  19. Comparison of modeled and measured performance of a GSO crystal as gamma detector

    NASA Astrophysics Data System (ADS)

    Parno, D. S.; Friend, M.; Mamyan, V.; Benmokhtar, F.; Camsonne, A.; Franklin, G. B.; Paschke, K.; Quinn, B.

    2013-11-01

    We have modeled, tested, and installed a large, cerium-activated Gd2SiO5 crystal scintillator for use as a detector of gamma rays. We present the measured detector response to two types of incident photons: nearly monochromatic photons up to 40 MeV, and photons from a continuous Compton backscattering spectrum up to 200 MeV. Our GEANT4 simulations, developed to determine the analyzing power of the Compton polarimeter in Hall A of Jefferson Lab, reproduce the measured spectra well.

  20. Comparison of crystal and solution hemoglobin binding of selected antigelling agents and allosteric modifiers

    SciTech Connect

    Mehanna, A.S.; Abraham, D.J. )

    1990-04-24

    This paper details comprehensive binding studies (solution and X-ray) of human hemoglobin A with a group of halogenated carboxylic acids that were investigated as potential antisickling agents. It is, to our knowledge, the first study to compare solution and crystal binding for a series of compounds under similar high-salt conditions used for cocrystallization. The compounds include ((3,4-dichlorobenzyl)oxy)acetic acid, ((p-bromobenzyl)oxy)acetic acid, clofibric acid, and bezafibrate. The location and stereochemistry of binding sites have been established by X-ray crystallography, while the number of binding sites and affinity constants were measured by using equilibrium dialysis. The observed crystal structures are consistent with the binding observed in solution and that the number of binding sites is independent of salt concentration, while the binding constant increases with increasing salt concentration. The studies also reveal that relatively small changes in the chemical structure of a drug molecule can result in entirely different binding sites on the protein. Moreover, the X-ray studies provide a possible explanation for the multiplicity in function exhibited by these compounds as allosteric modulators and/or antisickling agents. Finally, the studies indicate that these compounds bind differently to the R and T states of hemoglobin, and observation of special significance to the original design of these agents.

  1. The Effect of Single Crystal Elastic and Plastic Anisotropy on Strain Heterogeneity: Comparison of Olivine to Other Common Minerals

    NASA Astrophysics Data System (ADS)

    Cline, C. J., II; Burnley, P. C.

    2013-12-01

    In order to extrapolate the rheological behavior of polycrystalline earth materials to conditions and timescales that are unachievable in a laboratory setting, some sort of model is required. Numerical models are particularly appealing for this task but for these models to provide a sound platform for extrapolation they must be based on a complete understanding of all deformation mechanics that are operating in the real material. In a simplified description these mechanics can be thought of as having three components 1) the individual grains, 2) the grain boundaries and 3) the macroscopic aggregate response, which can be thought of as the interaction of the other two components within the polycrystal. Traditionally, the aggregate response is thought to represent the summed or average behavior of all individual grains deforming under the influence of the macroscopic stress tensor but; recent work within our lab using finite element models (FEM) has shown that local stress fields within the aggregate are not representative of the macroscopic stress tensor and can vary in both direction and magnitude. These variations in the stress tensor produce a pattern similar to force chains that are observed in deformation experiments on granular materials; and appear to be a direct consequence of stress percolation which is controlled by the anisotropy of the elastic and plastic strengths of the individual grains. To test this hypothesis we will conduct a suite of deformation experiments utilizing multiple monomineralic polycrystals that have a range of single crystal anisotropies. In order to infer the direction of stress acting on each grain and reconstruct the total modulation of stress direction throughout the sample, we have chosen materials that form microstructures that are sensitive to stress direction, such as deformation twins and kink bands. This experimental technique will allow for a direct comparison between the single crystal anisotropy of a material and the

  2. Comparison of Phase Field Crystal and Molecular Dynamics Simulations for a Shrinking Grain

    SciTech Connect

    Radhakrishnan, Balasubramaniam; Gorti, Sarma B; Nicholson, Don M

    2012-01-01

    The Phase-Field Crystal (PFC) model represents the atomic density as a continuous function, whose spatial distribution evolves at diffusional, rather than vibrational time scales. PFC provides a tool to study defect interactions at the atomistic level but over longer time scales than in molecular dynamics (MD). We examine the behavior of the PFC model with the goal of relating the PFC parameters to physical parameters of real systems, derived from MD simulations. For this purpose we model the phenomenon of the shrinking of a spherical grain situated in a matrix. By comparing the rate of shrinking of the central grain using MD and PFC we obtain a relationship between PFC and MD time scales for processes driven by grain boundary diffusion. The morphological changes in the central grain including grain shape and grain rotation are also examined in order to assess the accuracy of the PFC in capturing the evolution path predicted by MD.

  3. Comparison of different methods for the detection of ppm impurities in organic molecular crystals

    NASA Astrophysics Data System (ADS)

    Karl, N.

    1981-03-01

    Some interesting physical properties of organic molecular crystals such as exciton and change carrier transport are found to depend sensitively on trace impurities even if these molecules are present only on a ppm or sub-ppm scale. Impurities often exhibit close molecular similarity to the matrix compound, a fact which makes their analytical detection and their separation even more difficult. We wish to summarize some of the analytical techniques which can be applied under these circumstances: gas chromatography, mass spectrometry, liquid chromatography, sensitized fluorescence emission, delayed fluorescence, triplet exciton lifetime, thermally activated current spectroscopy, including time-resolved measurements of trap-controlled charge carrier mobilities, and radical ion photocurrent excitation spectroscopy. The different methods are compared under the aspects of sensitivity, selectivity, universality and lower detection limit.

  4. Si-O Bonded Interactions in Silicate Crystals and Molecules: A Comparison

    SciTech Connect

    Gibbs, Gerald V.; Jayatilaka, Dylan; Spackman, M. A.; Cox, David F.; Rosso, Kevin M.

    2006-11-16

    Bond critical point, local kinetic energy density, G(rc), and local potential energy density, V(rc), properties of the electron density distributions, ρ(r), calculated for silicates like quartz and molecules like disiloxane are similar, indicating that the forces that govern the Si-O bonded interactions in crystals are short-ranged and molecular-like. Using the G(rc)/ρ(rc) ratio as a measure of bond character, the ratio increases as the Si-O bond length, the local electronic energy density, H(rc) = G(rc) + V(rc), and the oordination number of the Si atom decrease, and as the value of the electron density at the bond critical point, ρ(rc) and the Laplacian, ∇2ρ(rc), increase. The G(rc)/ρ(rc) and H(rc)/ρ(rc) ratios categorize the bond as observed for other second row atom M-O bonds into nonequivalent classes with the covalent character of each of the M-O bonds increasing with the H(rc)/ρ(rc) ratio. Some workers consider the Si-O bond to be highly ionic and others considered it to be either intermediate or substantially covalent. The character of the bond is examined in terms of the large net atomic basin charges conferred on the Si atoms comprising disiloxane, stishovite, quartz and forsterite, the domains of localized electron density along the Si-O bond vectors and on the reflex side of the Si-O-Si angle together with the close similarity of the Si-O bonded interactions observed for a variety of hydroxyacid silicate molecules and a large number of silicate crystals. The bond critical point and local energy density properties of the electron density distribution indicate that the bond is intermediate in character between Al-O and P-O bonded interations rather than being ionic or covalent.

  5. A silicon-wafer based p-n junction solar cell by aluminum-induced recrystallization and doping

    NASA Astrophysics Data System (ADS)

    Gardelis, S.; Nassiopoulou, A. G.; Manousiadis, P.; Vouroutzis, Î..; Frangis, N.

    2013-12-01

    We fabricated a silicon-wafer based p-n junction solar cell with conversion efficiency of 11% without conventional doping of the emitter or the use of anti-reflecting coatings. The emitter was originally nanocrystalline, grown on n-type crystalline Si and covered with a thin semi-transparent Al layer. Annealing in nitrogen at 430 °C promoted a simultaneous aluminum (Al)-induced recrystallization and Al-doping of the emitter. The recrystallized emitter consisted of considerably larger Si grains which were epitaxially crystallized on the Si substrate. These two effects led to a considerable improvement of the electrical and photovoltaic properties of the resulting p-n junction.

  6. A comparison of specific surface area and crystallization kinetics in compact and porous amorphous solid water

    NASA Astrophysics Data System (ADS)

    Herrero, V. J.; Mate, B.; Roriguez-Lazcano, Y.; Galvez, O.; Moreno, M. A.; Escribano, R. M.

    2011-12-01

    In astronomical ices, both compact and porous morphologies can be expected depending on the particular ice history [1]. These different morphologies might be relevant for the interpretation of astronomical observations as demonstrated in recent works [2], where the characteristic ν4 band of NH4+ at 6.85 μm, used in tentative identifications of this ion in astronomical observations, was shown to broaden and virtually disappear, when embedded in compact ice samples. In this work we present a more detailed characterization of the compact ices used in ref. [2], which are produced in the laboratory through the sudden freezing of water droplets on a cold substrate, a procedure similar to that reported by Loerting et al. [3] for the generation of hyperquenched (HQ) glassy water. The present study is based on infrared (IR) vibrational spectroscopy measurements of the solids. The compactness, specific surface area (SSA), and crystallization kinetics of the HQ samples is compared to that of vapour deposited (VD) ices. SSA values are estimated from the isothermal adsorption of CH4 and CO2 at 40 and 90 K. The rates of crystallization are determined at several temperatures up to 150 K by monitoring the position and width of the OD stretching band of isolated HDO molecules in ice samples with a 4% HDO content (see ref. [4] for a previous application of the method). From these experiments we derive the conclusions that follow. The much higher porosity of the VD samples is immediately evidenced by the IR absorption peak of uncoordinated OH dangling bonds, which is practically absent in the HQ ices. The SSA values for the HQ ices are about one order of magnitude lower than those for VD ices, and likewise, the rates of crystallization, are also found to be lower in HQ than in VD ices. These results, and their likely astrophysical implications, will be discussed at the conference. This work has been funded by the Spanish Ministry of Science under Grants FIS2007-61686 and FIS2010

  7. Comparison of spectroscopic properties of Tm and Ho in YAG and YLF crystals

    NASA Technical Reports Server (NTRS)

    Armagan, G.; Buoncristiani, A. M.; Inge, A. T.; Di Bartolo, B.

    1991-01-01

    The paper compares the cross-relaxation, energy transfer and loss processes in Tm- and Ho-doped YAG and YLF as a function of temperature, Tm concentration, and excitation power. Significant differences in the behavior of Tm and Tm,Ho in YAG and YLF crystals were found. The cross-relaxation rates of Tm(6 pct) are faster in YLF (about 5 microsec) than YAG (about 10 microsec). The energy transfer rates between Tm and Ho are faster in YLF than YAG. The time it takes for the maximum intensity of 1.7-micron emission to drop 10 percent is 25 microsec for YLF:Tm(6 pct),Ho(0.6 pct) and 65 microsec YAG:Tm(6 pct),Ho(0.5 pct). The losses occurring with increasing pump power for 2.1-micron emission of the above samples are 30 percent less in YLF than YAG. These qualitative differences point to YLF as a valuable 2-micron laser host material.

  8. Effect of different struvite crystallization methods on gaseous emission and the comprehensive comparison during the composting.

    PubMed

    Jiang, Tao; Ma, Xuguang; Yang, Juan; Tang, Qiong; Yi, Zhigang; Chen, Maoxia; Li, Guoxue

    2016-10-01

    This study compared 4 different struvite crystallization process (SCP) during the composting of pig feces. Four combinations of magnesium and phosphate salts (H3PO4+MgO (PMO), KH2PO4+MgSO4 (KPM), Ca(H2PO4)2+MgSO4 (CaPM), H3PO4+MgSO4 (PMS)) were assessed and were also compared to a control group (CK) without additives. The magnesium and phosphate salts were all supplemented at a level equivalent to 15% of the initial nitrogen content on a molar basis. The SCP significantly reduced NH3 emission by 50.7-81.8%, but not the N2O. Although PMS group had the lowest NH3 emission rate, the PMO treatment had the highest struvite content in the end product. The addition of sulphate decreased CH4 emission by 60.8-74.6%. The CaPM treatment significantly decreased NH3 (59.2%) and CH4 (64.9%) emission and yielded compost that was completely matured. Due to its effective performance and low cost, the CaPM was suggested to be used in practice. PMID:26927235

  9. A comparison of the effect of temperature and moisture on the solid dispersions: aging and crystallization.

    PubMed

    Tian, Bin; Zhang, Ling; Pan, Zhendong; Gou, Jingxin; Zhang, Yu; Tang, Xing

    2014-11-20

    The purpose of this work was to compare the effect of temperature and relative humidity (RH) on the physical stability and dissolution of solid dispersions. Cinnarizine-Soluplus(®) solid dispersions (SDs) at three different drug loadings (10, 20 and 35 wt%) were prepared by hot melt extrusion and exposed to stress conditions: high temperatures (40 and 60 °C), high relative humidities (75% and 94% RH) and accelerated conditions (40 °C/75% RH) for 30 days, or stored at 25 °C for up to 5 months. Changes in solid state and dissolution of SDs were investigated by differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD) and dissolution testing. For samples under stress conditions, the results showed a reduced dissolution and a recrystallization of the drug with an increased crystallinity in the order of 40 °C/75% RH, >60 °C/0% RH, >25 °C/94% RH, >40 °C/0% RH, >25 °C/75% RH. For samples stored at 25 °C, nonlinear physical aging was observed and the dissolution also decreased although the SDs were still amorphous. The results indicated that temperature and humidity seemed to have comparable effects on the crystallization of cinnarizine-Soluplus(®) SDs. It is not reasonable to regard recrystallization as a sign of reduced dissolution, and glass transition temperature (Tg) may be a good indicator of the changes in dissolution. PMID:25218489

  10. Comparison of transferred freely-suspended films and LB-films of liquid crystals

    SciTech Connect

    Decher, G.; Reibel, J.; Sohling, U.

    1993-12-31

    Amphiphilic liquid crystalline (LC) compounds offer the possibility to obtain similar layered structures such as LB mono- and multilayers, freely suspended and transferred freely-suspended films or bulk LC-phases from a single compound. This way a structural comparison of all types of assemblies can be achieved, combining the experience from both the LB-and the LC-fields. There is a remarkable similarity of the structures of the transferred freely-suspended (TFS) and LB-films. Nevertheless both types of multilayer assemblies, prepared from the same substance (ethyl-4`-n-octyloxybiphenyl-4-carboxylate), show a different thermal behavior. Whereas the TFS-films undergo reversible phase transitions and are stable up to the clearing point of the bulk material (110{degrees}C), the LB-films show only one irreversible phase transition and start to melt already 30{degrees}C below the clearing point of the bulk material.

  11. Mitoprotective effect of Centella asiatica against aluminum-induced neurotoxicity in rats: possible relevance to its anti-oxidant and anti-apoptosis mechanism.

    PubMed

    Prakash, Atish; Kumar, Anil

    2013-08-01

    Role of mitochondrial dysfunction and oxidative stress has been well documented in various cognitive-related disorders such as Alzheimer's disease. Aluminum is a neurotoxic metal that may be involved in the progression of neurodegenerative processes. The antioxidant and memory enhancing effects of Centella asiatica (CA) are well known in the last few decades. Therefore, the present study has been designed to explore the neuroprotective effect of CA on chronic aluminum exposure induced mitochondrial enzyme alteration, oxidative stress, apoptosis and cognitive dysfunction in rat. Aluminum (100 mg/kg) and CA (150 and 300 mg/kg) were administered daily for a period of 6 weeks in male Wistar rats. Various behavioral, biochemical and cellular estimations and aluminum concentration were assessed. Chronic aluminum administration resulted in memory impairment and caused marked oxidative damage associated with mitochondria impairment. It also caused a significant increase in caspase-3 activity, acetylcholine esterase activity and aluminum concentration in hippocampus and cerebral cortex of rat brain. Chronic administration of CA significantly improved memory performance, oxidative defense decreased aluminum concentration, caspase-3, acetylcholinestrease activity and reversal of mitochondrial enzyme activity as compared to aluminum-treated animals. Results of the study demonstrate neuroprotective potential of CA against aluminum-induced cognitive dysfunction and mito- oxidative damage. PMID:23224641

  12. A comparison of VRML and animation of rotation for teaching 3-dimensional crystal lattice structures

    NASA Astrophysics Data System (ADS)

    Sauls, Barbara Lynn

    Chemistry students often have difficulty visualizing abstract concepts of molecules and atoms, which may lead to misconceptions. The three-dimensionality of these structures presents a challenge to educators. Typical methods of teaching include text with two-dimensional graphics and structural models. Improved methods to allow visualization of 3D structures may improve learning of these concepts. This research compared the use of Virtual Reality Modeling Language (VRML) and animation of rotation for teaching three-dimensional structures. VRML allows full control of objects by altering angle, size, rotation, and provides the ability to zoom into and through objects. Animations may only be stopped, restarted and replayed. A web-based lesson teaching basic concepts of crystals, which requires comprehension of their three-dimensional structure was given to 100 freshmen chemistry students. Students were stratified by gender then randomly to one of two lessons, which were identical except for the multimedia method used to show the lattices and unit cells. One method required exploration of the structures using VRML, the other provided animations of the same structures rotating. The students worked through an examination as the lesson progressed. A Welch t' test was used to compare differences between groups. No significant difference in mean achievement was found between the two methods, between genders, or within gender. There was no significant difference in mean total SAT in the animation and VRML group. Total time on task had no significant difference nor did enjoyment of the lesson. Students, however, spent 14% less time maneuvering VRML structures than viewing the animations of rotation. Neither method proved superior for presenting three-dimensional information. The students spent less time maneuvering the VRML structures with no difference in mean score so the use of VRML may be more efficient. The investigator noted some manipulation difficulties using VRML to

  13. Si-O Bonded Interactions in Silicate Crystals and Molecules:  A Comparison

    SciTech Connect

    Gibbs, G. V.; Jayatilaka, D.; Spackman, M. A.; Cox, D. F.; Rosso, K. M.

    2006-11-01

    Bond critical point, local kinetic energy density, G(rc), and local potential energy density, V(rc), properties of the electron density distributions, ρ(r), calculated for silicates such as quartz and gas-phase molecules such as disiloxane are similar, indicating that the forces that govern the Si-O bonded interactions in silica are short-ranged and molecular-like. Using the G(rc)/ρ(rc) ratio as a measure of bond character, the ratio increases as the Si-O bond length, the local electronic energy density, H(rc) = G(rc) + V(rc), and the coordination number of the Si atom decrease and as the accumulation of the electron density at the bond critical point, ρ(rc), and the Laplacian, ∇2ρ(rc), increase. The G(rc)/ρ(rc) and H(rc)/ρ(rc) ratios categorize the bonded interaction as observed for other second row atom M-O bonds into discrete categories with the covalent character of each of the M-O bonds increasing with the H(rc)/ρ(rc) ratio. The character of the bond is examined in terms of the large net atomic charges conferred on the Si atoms comprising disiloxane, stishovite, quartz, and forsterite and the domains of localized electron density along the Si-O bond vectors and on the reflex side of the Si-O-Si angle together with the close similarity of the Si-O bonded interactions observed for a variety of hydroxyacid silicate molecules and a large number of silicate crystals. Finally, the bond critical point and local energy density properties of the electron density distribution indicate that the bond is an intermediate interaction between Al-O and P-O bonded interactions rather than being a closed-shell or a shared interaction.

  14. Growth of α-BaB 2O 4 single crystals from melts at various compositions: comparison of optical properties

    NASA Astrophysics Data System (ADS)

    Solntsev, V. P.; Tsvetkov, E. G.; Gets, V. A.; Antsygin, V. D.

    2002-03-01

    The conditions for growing bulk α-BaB 2O 4 single crystals from stoichiometric melts and high-temperature solutions as well as some associated problems are reported. The morphology of crystals, formation of inclusions and light scattering depending on crystal growth conditions are described. Comparative estimation of spectral characteristics and of the optical quality, as well as the damage threshold of crystal samples suitable for production of polarization devices of laser systems have been performed.

  15. Nanomolar aluminum induces expression of the inflammatory systemic biomarker C-reactive protein (CRP) in human brain microvessel endothelial cells (hBMECs).

    PubMed

    Alexandrov, Peter N; Kruck, Theodore P A; Lukiw, Walter J

    2015-11-01

    C-reactive protein (CRP; also known as pentraxin 1, PTX1), a 224 amino acid soluble serum protein organized into a novel pentameric ring-shaped structure, is a highly sensitive pathogenic biomarker for systemic inflammation. High CRP levels are found in practically every known inflammatory state, and elevated CRP levels indicate an increased risk for several common age-related human degenerative disorders, including cardiovascular disease, cancer, diabetes, and Alzheimer's disease (AD). While the majority of CRP is synthesized in the liver for secretion into the systemic circulation, it has recently been discovered that an appreciable amount of CRP is synthesized in highly specialized endothelial cells that line the vasculature of the brain and central nervous system (CNS). These highly specialized cells, the major cell type lining the human CNS vasculature, are known as human brain microvessel endothelial cells (hBMECs). In the current pilot study we examined (i) CRP levels in human serum obtained from AD and age-matched control patients; and (ii) analyzed the effects of nanomolar aluminum sulfate on CRP expression in primary hBMECs. The three major findings in this short communication are: (i) that CRP is up-regulated in AD serum; (ii) that CRP serum levels increased in parallel with AD progression; and (iii) for the first time show that nanomolar aluminum potently up-regulates CRP expression in hBMECs to many times its 'basal abundance'. The results suggest that aluminum-induced CRP may in part contribute to a pathophysiological state associated with a chronic systemic inflammation of the human vasculature. PMID:26265215

  16. GaAs quantum structures: Comparison between direct pseudopotential and single-band truncated-crystal calculations

    NASA Astrophysics Data System (ADS)

    Franceschetti, Alberto; Zunger, Alex

    1996-04-01

    A single-band approach for semiconductor clusters which accounts for the nonparabolicity of the energy bands was recently used by Rama Krishna and Friesner [M.V. Rama Krishna and R.A. Friesner, Phys. Rev. Lett. 67, 629 (1991)]. We compare the results of this method (denoted here as single-band truncated-crystal, or SBTC, approximation) with a direct pseudopotential band-structure calculation for free-standing hydrogen-passivated GaAs quantum films, wires, and dots. The direct pseudopotential calculation, which includes coupling between all bands, shows that isolated GaAs quantum films, wires, and dots have an indirect band gap for thicknesses below 16, 28, and at least 30 Å (8, 14, and at least 15 ML), respectively; beyond these critical dimensions the transition becomes direct. A comparison of the SBTC approximation with the direct pseudopotential calculation shows that (i) the confinement energy of the valence-band maximum is overestimated by the SBTC method, because the zero-confinement character of this state is neglected; (ii) the confinement energy of the Γ-derived conduction state (direct band gap) is slightly overestimated by the SBTC approximation, mainly because of the assumption of infinite potential barriers at the boundaries; (iii) the confinement energy of the X-derived conduction state (indirect band gap) is severely underestimated by the SBTC method; (iv) while the SBTC approximation predicts ``quantum deconfinement'' (i.e., reduction of gap as size is reduced) for the direct gap of thin GaAs quantum wires, such effect is not present in the direct pseudopotential calculation.

  17. GaAs quantum structures: Comparison between direct pseudopotential and single-band truncated-crystal calculations

    SciTech Connect

    Franceschetti, A.; Zunger, A.

    1996-04-01

    A single-band approach for semiconductor clusters which accounts for the nonparabolicity of the energy bands was recently used by Rama Krishna and Friesner [M.V. Rama Krishna and R.A. Friesner, Phys. Rev. Lett. {bold 67}, 629 (1991)]. We compare the results of this method (denoted here as single-band truncated-crystal, or SBTC, approximation) with a direct pseudopotential band-structure calculation for free-standing hydrogen-passivated GaAs quantum films, wires, and dots. The direct pseudopotential calculation, which includes coupling between all bands, shows that isolated GaAs quantum films, wires, and dots have an indirect band gap for thicknesses below 16, 28, and at least 30 A (8, 14, and at least 15 ML), respectively; beyond these critical dimensions the transition becomes direct. A comparison of the SBTC approximation with the direct pseudopotential calculation shows that (i) the confinement energy of the valence-band maximum is overestimated by the SBTC method, because the zero-confinement character of this state is neglected; (ii) the confinement energy of the {Gamma}-derived conduction state (direct band gap) is slightly overestimated by the SBTC approximation, mainly because of the assumption of infinite potential barriers at the boundaries; (iii) the confinement energy of the {ital X}-derived conduction state (indirect band gap) is severely underestimated by the SBTC method; (iv) while the SBTC approximation predicts {open_quote}{open_quote}quantum deconfinement{close_quote}{close_quote} (i.e., {ital reduction} of gap as size is reduced) for the direct gap of thin GaAs quantum wires, such effect is not present in the direct pseudopotential calculation. {copyright} {ital 1996 American Institute of Physics.}

  18. Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate.

    PubMed

    Sun, Meng Ying; Wu, Su Xiang; Zhou, Xin Bo; Gu, Jian Ming; Hu, Xiu Rong

    2016-04-01

    Regorafenib {systematic name: 4-[4-({[4-chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide}, C21H15ClF4N4O3, is a potent anticancer and anti-angiogenic agent that possesses various activities on the VEGFR, PDGFR, raf and/or flt-3 kinase signaling molecules. The compound has been crystallized as polymorphic form I and as the monohydrate, C21H15ClF4N4O3·H2O. The regorafenib molecule consists of biarylurea and pyridine-2-carboxamide units linked by an ether group. A comparison of both forms shows that they differ in the relative orientation of the biarylurea and pyridine-2-carboxamide units, due to different rotations around the ether group, as measured by the C-O-C bond angles [119.5 (3)° in regorafenib and 116.10 (15)° in the monohydrate]. Meanwhile, the conformational differences are reflected in different hydrogen-bond networks. Polymorphic form I contains two intermolecular N-H...O hydrogen bonds, which link the regorafenib molecules into an infinite molecular chain along the b axis. In the monohydrate, the presence of the solvent water molecule results in more abundant hydrogen bonds. The water molecules act as donors and acceptors, forming N-H...O and O-H...O hydrogen-bond interactions. Thus, R4(2)(28) ring motifs are formed, which are fused to form continuous spiral ring motifs along the a axis. The (trifluoromethyl)phenyl rings protrude on the outside of these motifs and interdigitate with those of adjacent ring motifs, thereby forming columns populated by halogen atoms. PMID:27045179

  19. 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

    NASA Astrophysics Data System (ADS)

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

    2011-08-01

    Electron spin-lattice relaxation was measured by the electron spin echo method in a broad temperature range above 4.2 K for Cu2+ ions and free radicals produced by ionizing radiation in triglycine sulfate (TGS) and Tutton salt (NH4)2Zn(SO4)2 ṡ 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. Cu2+ 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 Cu2+ 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)2Zn(SO4)2 ṡ 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.

  20. 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.

    PubMed

    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. PMID:21841228

  1. A comparison of secondary nuclei produced by contact of different growth faces of potash alum crystals under supersaturated solutions

    NASA Astrophysics Data System (ADS)

    Reyhani, Manijeh M.; Parkinson, Gordon M.

    1996-09-01

    Secondary nuclei of potash alum crystals may easily be produced by gentle crystal contact. In this investigation, crystal faces of the {100}, {110} and {111} families were identified in a parent crystal, and gentle contact between these and a solid surface in a slightly supersaturated solution of potash alum produced many secondary nuclei of the same orientation. Breeding of the large number of particles produced by contact between a parent crystal and a glass surface under supersaturated aqueous solution was directly observed by optical microscopy with an in situ, thermostatted cell. A strong correlation was found between the symmetry of the nuclei produced and that of the parent crystal face. Ex situ scanning (SEM) and transmission electron microscopic (TEM) measurements were also carried out to study this type of secondary nuclei, produced from a known surface geometry. In these cases, many small nuclei in the size range of 50 nm to 1 μm were produced and studied. The larger crystals displayed morphologies commensurate with that of the parent face; the very small nuclei, whilst frequently showing very poorly ordered boundaries, nonetheless were highly ordered internally, as shown by electron diffraction, the symmetry observed reflecting that of the parent face.

  2. Comparison of the crystal structure and molecular models of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide (CMPO)

    SciTech Connect

    Rogers, R.D.; Rollins, A.N.; Gatrone, R.C.; Horwitz, E.P.

    1994-06-01

    The compound crystallizes in the space group P2{sub 1}/c with a=13. 446(6), b=22.280(7) {Angstrom}, b=92.07(4){degrees}, and D{sub calc}=1.05 g/cm{sup 3} for Z=8 (@20{degrees}C). Molecular mechanics, molecular dynamics, and MNDO calculations were also performed on CMPO utilizing the SYBYL{sup 2} suite of programs. Results from these calculations are compared to the crystal structure and to similar calculations performed on CMPO using ALCHEMY. The calculations agree fairly well with the crystal structure.

  3. Comparison of model results of collection efficiency of aerosol particles by individual water droplets and ice crystals in a subsaturated atmosphere

    NASA Astrophysics Data System (ADS)

    Wang, P. K.; Lin, H.

    The aerosol collection efficiencies of water droplets and ice crystals are compared based on the concept of equivalent geometrical kernel K ∗ which is the geometrical sweep-out volume per unit time by the collector. It is thought that the comparison based on this quantity reveals the real difference of the aerosol collecting abilities of different collectors and sheds lights on the precipitation scavenging mechanisms. The collection efficiencies are taken from theoretical model results computed by us previously at relative humidities of 95% for water droplets, columnar and hexagonal plate ice crystals. It is shown that the efficiencies are rather insensitive to collector shape for aerosol particles smaller than 0.01 μm. The shape factor becomes more important for larger aerosol particles, especially in the Greenfield-Gap size range.

  4. Comparison of the crystal structure and molecular models of N,N-dissobutyl-2-(octylphenylphosphinyl)acetamide(CMPO).

    SciTech Connect

    Rogers, R. D.; Rollins, A. N.; Gatrone, R. C.; Horwitz, E. P.; Chemistry; Northern Illinois Univ.

    1995-01-01

    The crystal structure of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide, or CMPO was recently determined. The compound crystallizes in the space group P2{sub 1}/c with a=13.446(6),b=22.280(7),c=17.217(7) Angstroms, {beta}=92.07(4) degrees, and D{sub calc}=1.05 g/cm3 for Z=8 @20 C. Molecular mechanics, molecular dynamics, and MNDO calculations were also performed on CMPO utilizing the SYBYL suite of programs. The results from these calculations are compared to the crystal structure and to similar calculations performed on CMPO using ALCHEMY. In general, the results from the calculations agree fairly well with the parameters from the crystal structure.

  5. Comparison of the optical parameters of a CaF{sub 2} single crystal and optical ceramics

    SciTech Connect

    Palashov, O V; Khazanov, E A; Mukhin, I B; Mironov, I A; Smirnov, A N; Dukel'skii, K V; Fedorov, Pavel P; Osiko, Vyacheslav V; Basiev, Tasoltan T

    2007-01-31

    Single crystal and optical ceramic CaF{sub 2} samples are studied by the method of thermally induced depolarisation of laser radiation at 1076 nm. The absorption coefficients of the single crystal and ceramics are estimated as {alpha} < 4.5x10{sup -4} cm{sup -1} and {alpha} < 1.33x10{sup -3} cm{sup -1}, respectively. (letters)

  6. Comparison of crystal structures of two homologous proteins: structural origin of altered domain interactions in immunoglobulin light-chain dimers.

    PubMed

    Huang, D B; Chang, C H; Ainsworth, C; Brünger, A T; Eulitz, M; Solomon, A; Stevens, F J; Schiffer, M

    1994-12-13

    The sequence and structure of a second human kappa 1 immunoglobulin light-chain variable domain, Wat, has been determined. The R-factor is 15.7% for 1.9-A data. One hundred and ninety-five water molecules were identified; 30 water molecules were located in identical positions in each of the monomers. Some of the water molecules are integral parts of the domains. This light chain is encoded by the same variable domain gene that encoded the previously characterized kappa I variable domain, Rei. Due to limited somatic mutation, the two highly homologous proteins differ in only 20 of the 108 residues. Wat crystallized in space group P6(4) while Rei crystallized in space group P6(1); in both crystals, the asymmetric unit was the noncovalent dimer. Although the basic domain structure is the same for both proteins, the relative positions of the domains within the two dimers differ. This difference is most likely accounted for by the replacement of Tyr36 in Rei by Phe in the Wat protein. Residue Tyr36 is part of the hydrogen-bonding network in the interface between the domains in Rei. Losing the hydrogen-bonding capability of residue 36 by replacement of Tyr by Phe alters the network of hydrogen bonds between the domains, resulting in a different domain-domain contact. The details of lattice contacts in the two crystals were compared. One type of contact that extends the beta-sheet of the individual domains was conserved, but because it involved different symmetry elements within the crystal, different crystal packing resulted. In the Wat crystal, one of the contacts shows an example of how a symmetrical binding site can "bind" an asymmetrical object. Further, the examination of the Wat crystal also illustrates how the different crystalline environments of the domains of the dimer results in different distributions of temperature factors for the residues within the domains. PMID:7993911

  7. Comparison of OARE Accelerometer Data with Dopant Distribution in Se-Doped GaAs Crystals Grown During USML-1

    NASA Technical Reports Server (NTRS)

    Moskowitz, Milton E.; Bly, Jennifer M.; Matthiesen, David H.

    1997-01-01

    Experiments were conducted in the crystal growth furnace (CGF) during the first United States Microgravity Laboratory (USML-1), the STS-50 flight of the Space Shuttle Columbia, to determine the segregation behavior of selenium in bulk GaAs in a microgravity environment. After the flight, the selenium-doped GaAs crystals were sectioned, polished, and analyzed to determine the free carrier concentration as a function of position, One of the two crystals initially exhibited an axial concentration profile indicative of diffusion controlled growth, but this profile then changed to that predicted for a complete mixing type growth. An analytical model, proposed by Naumann [R.J. Naumann, J. Crystal Growth 142 (1994) 253], was utilized to predict the maximum allowable microgravity disturbances transverse to the growth direction during the two different translation rates used for each of the experiments. The predicted allowable acceleration levels were 4.86 microgram for the 2.5 micrometers/s furnace translation rate and 38.9 microgram for the 5.0 micrometers/s rate. These predicted values were compared to the Orbital Acceleration Research Experiment (OARE) accelerometer data recorded during the crystal growth periods for these experiments. Based on the analysis of the OARE acceleration data and utilizing the predictions from the analytical model, it is concluded that the change in segregation behavior was not caused by any acceleration events in the microgravity environment.

  8. Comparison of specific heat and magneto-resistance measurements in the same SmFeAsO1-xFx crystals

    NASA Astrophysics Data System (ADS)

    Galeski, Stanislaw; Moll, Philip; Zhigadlo, Nikolai; Karpinski, Janusz; Batlogg, Bertram; Physics of New Materials Team

    2014-03-01

    We have performed resistivity and specific heat measurements in the same sub-microgram single crystals of an iron-based superconductor SmFeAsO1-xFx (Tc ~ 50K). This allowed for the first direct comparison of Hc2 curves from thermodynamic measurements with estimates from the magneto-resistance at commonly used criteria (10, 50, 90% ϱN) . A criterion of 40-50% ϱN well describes Hc2(T) for both in and out of plane fields. We attribute the low field dependence of the criterion to filamentary superconductivity. The challenging heat capacity measurement on microscopic crystals (50 μm in diameter, 10 μm thick) was done using a commercially available gas-nanocalorimeter. The thermodynamic data was in good agreement with previous experiments performed on crystals from the same batch by other groups. Hc2 slopes of 1.6 T/K for fields parallel to the c-axis and 12.3 T/K in the ab-plane were found yielding a ξ anisotropy γ ~ 7. This demonstrates that our experimental technique is both relatively fast to set up and furthermore reliable in fields up to 6T.

  9. Comparison of the solution and crystal structures of staphylococcal nuclease with /sup 13/C and /sup 15/N chemical shifts used as structural fingerprints

    SciTech Connect

    Cole, H.B.R.; Sparks, S.W.; Torchia, D.A.

    1988-09-01

    The authors report high-resolution /sup 13/C and /sup 15/N NMR spectra of crystalline staphylococcal nuclease (Nase) complexed to thymidine 3',5'-diphosphate and Ca/sup 2+/. High sensitivity and resolution are obtained by applying solid-state NMR techniques-high power proton decoupling and cross-polarization magic angle sample spinning (CPMASS)-to protein samples that have been efficiently synthesized and labeled by an overproducing strain of Escherichia coli. A comparison of CPMASS and solution spectra of Nase labeled with either (methyl-/sup 13/C)methionine or (/sup 15/)valine shows that the chemical shifts in the crystalline and solution states are virtually identical. This result is strong evidence that the protein conformations in the solution and crystalline states are nearly the same. Because of the close correspondence of the crystal and solution chemical shifts, sequential assignments obtained in solution apply to the crystal spectra. It should therefore be possible to study the molecular structure and dynamics of many sequentially assigned atomic sites in Nase crystals. Similar experiments are applicable to the growing number of proteins that can be obtained from efficient expression systems.

  10. Validating Raman spectroscopic calibrations of phonon deformation potentials in silicon single crystals: A comparison between ball-on-ring and micro-indentation methods

    NASA Astrophysics Data System (ADS)

    Miyatake, Takahiro; Pezzotti, Giuseppe

    2011-11-01

    Of main interest in the present work is a quantitative comparison between the phonon deformation potential (PDP) values determined for silicon single crystals by two different calibration methods: (i) a macroscopic method exploiting the stress field developed in a ball-on-ring (biaxial) bending configuration; and (ii) a microscopic method using the residual stress field stored around an indentation print. A comparison between the two methods helps to establish the reliability limits for experimental stress analyses in the (001), (011), and (111) planes of silicon devices by means of polarized Raman spectroscopy. Emphasis is also placed on evaluating the degree of precision involved with using a closed-form equation (i.e., as proposed by other authors), which describes the stress state when different crystallographic planes of the Si sample are loaded in the ball-on- ring jig. A comparison between stress profiles obtained by such equations and those computed by the finite element method (FEM) in the loaded disk reveals a clear discrepancy for the (011) plane. Such a discrepancy could be attributed to elastic coupling and anisotropic effects (particularly relevant along the <011> direction), which can lead to errors up to 15% in computing the stress field stored in the silicon lattice.

  11. Effects of Pre-Existing Ice Crystals on Cirrus Clouds and Comparison between Different Ice Nucleation Parameterizations with the Community Atmosphere Model (CAM5)

    SciTech Connect

    Shi, Xiangjun; Liu, Xiaohong; Zhang, Kai

    2015-01-01

    In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmospheric Model version 5.3 (CAM5.3), the effects of preexisting ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of cirrus cloud rather than in the whole area of cirrus cloud. With these improvements, the two unphysical limiters used in the representation of ice nucleation are removed. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The preexisting ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of ~10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably.Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Kärcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and preexisting ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24×106 m-2) is obviously less than that from the LP (8.46×106 m-2) and BN (5.62×106 m-2) parameterizations. As a result, experiment using the KL parameterization predicts a much smaller anthropogenic aerosol longwave indirect forcing (0.24 W m-2) than that using the LP (0.46 W m-2

  12. Effects of preexisting ice crystals on cirrus clouds and comparison between different ice nucleation parameterizations with the Community Atmosphere Model (CAM5)

    NASA Astrophysics Data System (ADS)

    Shi, X.; Liu, X.; Zhang, K.

    2014-07-01

    In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmospheric Model version 5.3 (CAM5.3), the effects of preexisting ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of cirrus cloud rather than in the whole area of cirrus cloud. With these improvements, the two unphysical limiters used in the representation of ice nucleation are removed. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The preexisting ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of ~10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably. Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Kärcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and preexisting ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24 × 106 m-2) is obviously less than that from the LP (8.46 × 106 m-2) and BN (5.62 × 106 m-2) parameterizations. As a result, experiment using the KL parameterization predicts a much smaller anthropogenic aerosol longwave indirect forcing (0.24 W m-2) than that using the LP (0.46 W

  13. Effects of pre-existing ice crystals on cirrus clouds and comparison between different ice nucleation parameterizations with the Community Atmosphere Model (CAM5)

    NASA Astrophysics Data System (ADS)

    Shi, X.; Liu, X.; Zhang, K.

    2015-02-01

    In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmosphere Model version 5.3 (CAM5.3), the effects of pre-existing ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of the cirrus cloud rather than in the whole area of the cirrus cloud. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The pre-existing ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of ~10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably. Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Kärcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and pre-existing ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24 × 106 m-2) is less than that from the LP (8.46 × 106 m-2) and BN (5.62 × 106 m-2) parameterizations. As a result, the experiment using the KL parameterization predicts a much smaller anthropogenic aerosol long-wave indirect forcing (0.24 W m-2) than that using the LP (0.46 W m-2) and BN (0.39 W m-2) parameterizations.

  14. Assessing the accuracy of SAPT(DFT) interaction energies by comparison with experimentally derived noble gas potentials and molecular crystal lattice energies.

    PubMed

    Bordner, Andrew J

    2012-12-01

    The density functional version of symmetry-adapted perturbation theory, SAPT(DFT), is a computationally efficient method for calculating intermolecular interaction energies. We evaluate its accuracy by comparison with experimentally determined noble gas interaction potentials and sublimation enthalpies, most of which have not been previously calculated using this method. In order to compare the results with wavefunction methods, we also calculate these quantities using MP2 and, for noble gas dimers, using CCSD(T). For the crystal lattice energy calculations, we include corrections to the dispersion, electrostatic, and induction energies that account for the finite interaction distance cutoff and higher-order induction contributions. Overall, the energy values extrapolated to the complete basis set limit show that SAPT(DFT) achieves significantly better agreement with experiment than MP2. PMID:23060262

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

    PubMed

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

    2014-06-18

    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. PMID:24863080

  16. Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.

    PubMed

    Rammohan, Alagappa; Kaduk, James A

    2016-08-01

    The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KO n ] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intra-molecular one involving the hy-droxy group and the central carboxyl-ate group, with graph-set motif S(5). PMID:27536403

  17. Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison

    PubMed Central

    Rammohan, Alagappa; Kaduk, James A.

    2016-01-01

    The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)]n, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KOn] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intra­molecular one involving the hy­droxy group and the central carboxyl­ate group, with graph-set motif S(5). PMID:27536403

  18. Hydrogen bonded networks in hydrophilic channels: crystal structure of hydrated Ciprofloxacin Lactate and comparison with structurally similar compounds

    NASA Astrophysics Data System (ADS)

    Prasanna, M. D.; Guru Row, T. N.

    2001-01-01

    Ciprofloxacin Lactate {4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl-)-1-piperazinium-lactate-water(1/1/1.5)}(C 20H 24N 3O 6F 1·5H 2O) belonging to the family of fluoroquinolone antibacterial agents with wide spectrum activity has been studied using single crystal X-ray diffraction techniques. The crystal structure has channels running along crystallographic b-axis with π-stacks of Ciprofloxacin moieties linked through water molecules. A ten-membered hydrogen bonded pattern formed by centrosymmetrically related lactate and water molecules fill the center of the channel. The molecular assembly viewed down the b-axis depicts an infinitely extended open framework channels with the major diameter of about 10.60 Å and minor diameter of 4.79 Å. The structure also has a C-H⋯F intramolecular interaction and an intramolecular hydrogen bond. Analysis of the structures containing 7-piperazin-1-oyl-quinolin-4(1H)-one moiety using the Cambridge Structural Database reveals that a majority of the structures show the propensity to form channels via π⋯π interactions. Also, a detailed comparative study with the structure of magnesium sulfate adduct of ciprofloxacin shows that such interactions lead to similar molecular assemblies.

  19. Light scattering by hexagonal ice crystals: comparison of finite-difference time domain and geometric optics models

    NASA Astrophysics Data System (ADS)

    Yang, Ping; Liou, K. N.

    1995-01-01

    We have developed a finite-difference time domain (FDTD) method and a novel geometric ray-tracing model for the calculation of light scattering by hexagonal ice crystals. In the FDTD method we use a staggered Cartesian grid with the implementation of an efficient absorbing boundary condition for the truncation of the computation domain. We introduce the Maxwell-Garnett rule to compute the mean values of the dielectric constant at grid points to reduce the inaccuracy produced by the staircasing approximation. The phase matrix elements and the scattering efficiencies for the scattering of visible light by two-dimensional long circular ice cylinders match closely those computed from the exact solution for size parameters as large as 60, with maximum differences less than 5%. In the new ray-tracing model we invoke the principle of geometric optics to evaluate the reflection and the refraction of localized waves, from which the electric and magnetic fields at the particle surface (near field) can be computed. Based on the equivalence theorem, the near field can subsequently be transformed to the far field, in which the phase interferences are fully accounted for. The phase functions and the scattering efficiencies for hexagonal ice crystals computed from the new geometric ray-tracing method compare reasonably well with the FDTD results for size parameters larger than approximately 20. When absorption is involved in geometric ray tracing,

  20. Comparison of the crystal structure and function to wild-type and His25Ala mutant human heme oxygenase-1.

    PubMed

    Zhou, Wen-Pu; Zhong, Wen-Wei; Zhang, Xue-Hong; Ding, Jian-Ping; Zhang, Zi-Li; Xia, Zhen-Wei

    2009-03-01

    Human heme oxygenase-1 (hHO-1) is a rate-limiting enzyme in heme metabolism. It regulates serum bilirubin level. Site-directed mutagenesis studies indicate that the proximal residue histidine 25 (His25) plays a key role in hHO-1 activity. A highly purified hHO-1 His25Ala mutant was generated and crystallized with a new expression system. The crystal structure of the mutant was determined by X-ray diffraction technology and molecular replacement at the resolution of 2.8 A, and the model of hHO-1 His25Ala mutant was refined. The final crystallographic and free R factors were 0.245 and 0.283, respectively. The standard bond length deviation was 0.007 A, and the standard bond angle deviation was 1.3 degrees . The mutation of His25 to Ala led to an empty pocket underneath the ferric ion in the heme, leading to loss of binding iron ligand. Although this did not cause an overall structural change, the enzymatic activity of the mutant hHO-1 was reduced by 90%. By supplementing imidazole, the HO-1 activity was restored approximately 90% to its normal level. These data suggest that Ala25 remains unchanged in the structure compared to His25, but the important catalytic function of hHO-1 is lost. Thus, it appears that His25 is a crucial residue for proper hHO-1 catalysis. PMID:19212657

  1. Crystallization and preliminary characterization of a highly thermostable lectin from Trichosanthes dioica and comparison with other Trichosanthes lectins

    SciTech Connect

    Dharkar, Poorva D.; Anuradha, P.; Gaikwad, Sushama M.; Suresh, C. G.

    2006-03-01

    A lectin from Trichosanthes dioica seeds has been purified and crystallized using 25%(w/v) PEG 2K MME, 0.2 M ammonium acetate, 0.1 M Tris–HCl pH 8.5 and 50 µl 0.5%(w/v) n-octyl β-d-glucopyranoside as thick needles belonging to hexagonal space group P6{sub 4}. A lectin from Trichosanthes dioica seeds has been purified and crystallized using 25%(w/v) PEG 2K MME, 0.2 M ammonium acetate, 0.1 M Tris–HCl pH 8.5 and 50 µl 0.5%(w/v) n-octyl β-d-glucopyranoside as thick needles belonging to hexagonal space group P6{sub 4}. Unit-cell parameters were a = b = 167.54, c = 77.42 Å. The crystals diffracted to a Bragg spacing of 2.8 Å. Both the structures of abrin-a and T. kirilowii lectin could be used as a model in structure determination using the molecular-replacement method; however, T. kirilowii lectin coordinates gave better values of reliability and correlation parameters. The thermal, chemical and pH stability of this lectin have also been studied. When heated, its haemagglutination activity remained unaffected up to 363 K. Other stability studies show that 4 M guanidinium hydrochloride (Gdn–HCl) initiates unfolding and that the protein is completely unfolded at 6 M Gdn–HCl. Treatment with urea resulted in a total loss of activity at higher concentrations of denaturant with no major structural changes. The protein remained stable over a wide pH range, from pH 6 to pH 12, except for partial unfolding at extremely alkaline pH. The role of disulfide bonds in the protein stability was found to be insignificant. Rayleigh light-scattering studies showed no molecular aggregation in any of the extreme treated conditions. The unusual stability of this lectin resembles that of type II ribosome-inactivating proteins (type II RIPs), which is also supported by structure determination. The structural features observed in a preliminary electron-density map were compared with the other two available Trichosanthes lectin structures.

  2. Pharmacological characterization of nanoparticle-induced platelet microaggregation using quartz crystal microbalance with dissipation: comparison with light aggregometry

    PubMed Central

    Santos-Martinez, Maria J; Tomaszewski, Krzysztof A; Medina, Carlos; Bazou, Despina; Gilmer, John F; Radomski, Marek W

    2015-01-01

    Background Engineered nanoparticles (NPs) can induce platelet activation and aggregation, but the mechanisms underlying these interactions are not well understood. This could be due in part to use of devices that study platelet function under quasi-static conditions with low sensitivity to measure platelet microaggregation. Therefore, in this study we investigated the pharmacological pathways and regulators of NP-induced platelet microaggregation under flow conditions at nanoscale using quartz crystal microbalance with dissipation (QCM-D) and compared the data thus obtained with those generated by light aggregometry. Methods Blood was collected from healthy volunteers, and platelet-rich plasma was obtained. Thrombin receptor-activating peptide, a potent stimulator of platelet function, and pharmacological inhibitors were used to modulate platelet microaggregation in the presence/absence of silica (10 nm and 50 nm) and polystyrene (23 nm) NPs. Light aggregometry was used to study platelet aggregation in macroscale. Optical, immunofluorescence, and scanning electron microscopy were also used to visualize platelet aggregates. Results Platelet microaggregation was enhanced by thrombin receptor-activating peptide, whereas prostacyclin, nitric oxide donors, acetylsalicylic acid, and phenanthroline, but not adenosine diphosphate (ADP) blockers, were able to inhibit platelet microaggregation. NPs caused platelet microaggregation, an effect not detectable by light aggregometry. NP-induced microaggregation was attenuated by platelet inhibitors. Conclusion NP-induced platelet microaggregation appears to involve classical proaggregatory pathways (thromboxane A2-mediated and matrix metalloproteinase-2-mediated) and can be regulated by endogenous (prostacyclin) and pharmacological (acetylsalicylic acid, phenanthroline, and nitric oxide donors) inhibitors of platelet function. Quartz crystal microbalance with dissipation, but not light aggregometry, is an appropriate method for

  3. GaAs quantum structures: comparison between direct pseudopotential and single-band truncated-crystal calculations

    NASA Astrophysics Data System (ADS)

    Franceschetti, Alberto; Zunger, Alex

    1996-03-01

    We compare the results of a single-band truncated-crystal (SBTC) approximation with direct pseudopotential calculations for free-standing, hydrogen-passivated GaAs quantum films, wires and dots. While the non parabolicity of the bulk energy bands is taken into account by the SBTC approximation, the interband coupling introduced by the lack of translational invariance is ignored. We find that (i) the confinement energy of the valence-band maximum is overestimated by the SBTC method, because the ``zero-confinement'' character of this state is neglected; (ii) the confinement energy of the Γ-derived conduction-band minimum (direct gap) is slightly overestimated by the SBTC approximation, mainly because of the assumption of infinite potential barriers at the boundaries; (iii) the confinement energy of the X-derived conduction-band minimum (indirect gap) is severely underestimated by the SBTC method in quantum wires and dots; (iv) while the SBTC approximation predicts ``quantum deconfinement'' (i.e. reduction of gap as size is reduced) for the direct gap of quantum wires, such effect is not present in the direct pseudopotential calculation.

  4. Monitoring the effects of fibrinogen concentration on blood coagulation using quartz crystal microbalance (QCM) and its comparison with thromboelastography

    NASA Astrophysics Data System (ADS)

    Lakshmanan, Ramji S.; Efremov, Vitaly; Cullen, Sinéad; Byrne, Barry; Killard, Anthony J.

    2013-05-01

    Fibrinogen has been identified as a major risk factor in cardiovascular disorders. Fibrinogen (340 kDa) is a soluble dimeric glycoprotein found in plasma and is a major component of the coagulation cascade. It has been identified as a major risk factor in cardiovascular disorders. The time taken for its conversion to fibrin is usually used as an "endpoint" in most clot-based assays, without any information on dynamic changes in physical properties or kinetics of a forming clot. A global coagulation profile as measured by Thromboelastography® (TEG®) provides information on both the time and kinetics of changes in physical property of the forming clot. In this work, Quartz crystal microbalance (QCM), which is a piezoelectric resonator has been used to study coagulation of plasma and compared with TEG. The changes in resonant frequency (Δf) and half width at half maximum (HWHM or ΔΓ) were used to evaluate effect of fibrinogen concentration. It has been shown that TEG is less sensitive to low concentrations of fibrinogen and dilution while QCM is able to monitor clot formation in both the circumstances.

  5. Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

    NASA Astrophysics Data System (ADS)

    Hüter, Claas; Friák, Martin; Weikamp, Marc; Neugebauer, Jörg; Goldenfeld, Nigel; Svendsen, Bob; Spatschek, Robert

    2016-06-01

    We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative K'=4 for bcc. A two-dimensional generalization suggests K2D '=5 . These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

  6. Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques

    NASA Astrophysics Data System (ADS)

    Filion, L.; Hermes, M.; Ni, R.; Dijkstra, M.

    2010-12-01

    Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular dynamics, forward flux sampling, and a Bennett-Chandler-type theory where the nucleation barrier is determined using umbrella sampling simulations. The resulting nucleation rates are compared with the experimental rates of Harland and van Megen [Phys. Rev. E 55, 3054 (1997)], Sinn et al. [Prog. Colloid Polym. Sci. 118, 266 (2001)], Schätzel and Ackerson [Phys. Rev. E 48, 3766 (1993)], and the predicted rates for monodisperse and 5% polydisperse hard spheres of Auer and Frenkel [Nature 409, 1020 (2001)]. When the rates are examined in units of the long-time diffusion coefficient, we find agreement between all the theoretically predicted nucleation rates, however, the experimental results display a markedly different behavior for low supersaturation. Additionally, we examined the precritical nuclei arising in the molecular dynamics, forward flux sampling, and umbrella sampling simulations. The structure of the nuclei appears independent of the simulation method, and in all cases, the nuclei contains on average significantly more face-centered-cubic ordered particles than hexagonal-close-packed ordered particles.

  7. [Comparison of detectability of liquid crystal displays (LCDs) and film using phantoms of small adenocarcinomas as abnormalities].

    PubMed

    Mochizuki, Yasuo; Abe, Shinji; Monma, Masahiko; Yamaguchi, Kojirou; Adachi, Toshiki

    2011-01-01

    Following the trend of the digitalization of the modalities used for diagnostic imaging, the devices for such imaging have increasingly included monitors. The present study was undertaken to evaluate the usefulness of soft-copy (liquid crystal display; LCD) images of phantoms of small adenocarcinomas using receiver operating characteristic (ROC) analysis of two different display systems: LCD and hard copy (film). A two-tailed paired t-test and the jackknife method (parametric methods) were performed, and no significant differences were found in the area under the ROC curve (AUC) for the pulmonary fields, lungs, ribs, or mediastinum between the film and LCD display systems, and the detectability did not differ between the film and LCD monitors. A Mann-Whitney U test, which is a non-parametric method that applies to the analysis of a small sample, also showed no significant differences in the AUC. The results of this study suggest that LCDs can replace hard-copy film as a display system if the signals. PMID:21532242

  8. Superposition of two tRNA{sup Ser} acceptor stem crystal structures: Comparison of structure, ligands and hydration

    SciTech Connect

    Eichert, Andre; Fuerste, Jens P.; Ulrich, Alexander; Betzel, Christian; Foerster, Charlotte

    2010-05-07

    We solved the X-ray structures of two Escherichia coli tRNA{sup Ser} acceptor stem microhelices. As both tRNAs are aminoacylated by the same seryl-tRNA-synthetase, we performed a comparative structure analysis of both duplexes to investigate the helical conformation, the hydration patterns and magnesium binding sites. It is well accepted, that the hydration of RNA plays an important role in RNA-protein interactions and that the extensive solvent content of the minor groove has a special function in RNA. The detailed comparison of both tRNA{sup Ser} microhelices provides insights into the structural arrangement of the isoacceptor tRNA aminoacyl stems with respect to the surrounding water molecules and may eventually help us to understand their biological function at atomic resolution.

  9. Validation and Determination of Ice Water Content - Radar Reflectivity Relationships during CRYSTAL-FACE: Flight Requirements for Future Comparisons

    NASA Technical Reports Server (NTRS)

    Sayres, D. S.; Smith, J. B.; Pittman, J. V.; Weinstock, E. M.; Anderson, J. G.; Heymsfield, G.; Fridland, A. M.; Ackerman, A. S.

    2007-01-01

    In order for clouds to be more accurately represented in global circulation models (GCM), there is need for improved understanding of the properties of ice such as the total water in ice clouds, called ice water content (IWC), ice particle sizes and their shapes. Improved representation of clouds in models will enable GCMs to better predict for example, how changes in emissions of pollutants affect cloud formation and evolution, upper tropospheric water vapor, and the radiative budget of the atmosphere that is crucial for climate change studies. An extensive cloud measurement campaign called CRYSTAL-FACE was conducted during Summer 2002 using instrumented aircraft and a variety of instruments to measure properties of ice clouds. This paper deals with the measurement of IWC using the Harvard water vapor and total water instruments on the NASA WB-57 high-altitude aircraft. The IWC is measured directly by these instruments at the altitude of the WB-57, and it is compared with remote measurements from the Goddard Cloud Radar System (CRS) on the NASA ER-2. CRS measures vertical profiles of radar reflectivity from which IWC can be estimated at the WB-57 altitude. The IWC measurements obtained from the Harvard instruments and CRS were found to be within 20-30% of each other. Part of this difference was attributed to errors associated with comparing two measurements that are not collocated in time an space since both aircraft were not in identical locations. This study provides some credibility to the Harvard and CRS-derived IWC measurements that are in general difficult to validate except through consistency checks using different measurement approaches.

  10. Crystal structures of a halophilic archaeal malate synthase from Haloferax volcanii and comparisons with isoforms A and G

    PubMed Central

    2011-01-01

    Background Malate synthase, one of the two enzymes unique to the glyoxylate cycle, is found in all three domains of life, and is crucial to the utilization of two-carbon compounds for net biosynthetic pathways such as gluconeogenesis. In addition to the main isoforms A and G, so named because of their differential expression in E. coli grown on either acetate or glycolate respectively, a third distinct isoform has been identified. These three isoforms differ considerably in size and sequence conservation. The A isoform (MSA) comprises ~530 residues, the G isoform (MSG) is ~730 residues, and this third isoform (MSH-halophilic) is ~430 residues in length. Both isoforms A and G have been structurally characterized in detail, but no structures have been reported for the H isoform which has been found thus far only in members of the halophilic Archaea. Results We have solved the structure of a malate synthase H (MSH) isoform member from Haloferax volcanii in complex with glyoxylate at 2.51 Å resolution, and also as a ternary complex with acetyl-coenzyme A and pyruvate at 1.95 Å. Like the A and G isoforms, MSH is based on a β8/α8 (TIM) barrel. Unlike previously solved malate synthase structures which are all monomeric, this enzyme is found in the native state as a trimer/hexamer equilibrium. Compared to isoforms A and G, MSH displays deletion of an N-terminal domain and a smaller deletion at the C-terminus. The MSH active site is closely superimposable with those of MSA and MSG, with the ternary complex indicating a nucleophilic attack on pyruvate by the enolate intermediate of acetyl-coenzyme A. Conclusions The reported structures of MSH from Haloferax volcanii allow a detailed analysis and comparison with previously solved structures of isoforms A and G. These structural comparisons provide insight into evolutionary relationships among these isoforms, and also indicate that despite the size and sequence variation, and the truncated C-terminal domain of the H

  11. Comparison of the electronic structure of anatase and rutile TiO2 single-crystal surfaces using resonant photoemission and x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Thomas, A. G.; Flavell, W. R.; Mallick, A. K.; Kumarasinghe, A. R.; Tsoutsou, D.; Khan, N.; Chatwin, C.; Rayner, S.; Smith, G. C.; Stockbauer, R. L.; Warren, S.; Johal, T. K.; Patel, S.; Holland, D.; Taleb, A.; Wiame, F.

    2007-01-01

    A comparison of the electronic structure of rutile (110), anatase (101), and anatase (001) single-crystal surfaces has been made using resonant photoemission and x-ray absorption spectroscopy. Under identical preparative conditions, the anatase (101) surface shows the lowest Ti3d and 4sp hybridization in the states close to the valence-band maximum of the three surfaces. It also shows the highest concentration of surface-oxygen vacancies. The effect on the electronic structure of modifying the surface preparative route and thus the concentration of surface-oxygen vacancies is examined. The σ -antibonding Ti3deg/O2p hybridization (probed by XAS) is reduced by the removal of surface-oxygen. Photoemission shows that as the number of surface-defects is increased, the O2p-Ti3dt2gπ -bonding interaction is disrupted. For the anatase (101) surface it is found that as the number of surface-oxygen vacancies is increased, the Ti3d and 4sp contributions at the valence-band maximum are reduced. We discuss the correlation between electronic structure and photocatalytic activity of the different polymorphs of TiO2 .

  12. Experience with exchange and archiving of raw data: comparison of data from two diffractometers and four software packages on a series of lysozyme crystals

    PubMed Central

    Tanley, Simon W. M.; Schreurs, Antoine M. M.; Helliwell, John R.; Kroon-Batenburg, Loes M. J.

    2013-01-01

    The International Union of Crystallography has for many years been advocating archiving of raw data to accompany structural papers. Recently, it initiated the formation of the Diffraction Data Deposition Working Group with the aim of developing standards for the representation of these data. A means of studying this issue is to submit exemplar publications with associated raw data and metadata. A recent study on the effects of dimethyl sulfoxide on the binding of cisplatin and carboplatin to histidine in 11 different lysozyme crystals from two diffractometers led to an investigation of the possible effects of the equipment and X-ray diffraction data processing software on the calculated occupancies and B factors of the bound Pt compounds. 35.3 Gb of data were transferred from Manchester to Utrecht to be processed with EVAL. A systematic comparison shows that the largest differences in the occupancies and B factors of the bound Pt compounds are due to the software, but the equipment also has a noticeable effect. A detailed description of and discussion on the availability of metadata is given. By making these raw diffraction data sets available via a local depository, it is possible for the diffraction community to make their own evaluation as they may wish. PMID:23396873

  13. Comparison of CALIPSO-Like, LaRC, and MODIS Retrievals of Ice Cloud Properties over SIRTA in France and Florida during CRYSTAL-FACE

    NASA Technical Reports Server (NTRS)

    Chiriaco, M.; Chepfer, H.; Haeffelin, M.; Minnis, P.; Noel, V.; Platnick, S.; McGill, M.; Baumgardner, D.; Dubuisson, P.; Pelon, J.; Spangenberg, D.; Sun-Mack, S.; Wind, G.

    2007-01-01

    This study compares cirrus particle effective radius retrieved by a CALIPSO-like method with two similar methods using MODIS, MODI Airborne Simulator (MAS), and GOES imagery. The CALIPSO-like method uses lidar measurements coupled with the split-window technique that uses the infrared spectral information contained at the 8.65-micrometer, 11.15-micrometer and 12.05-micrometer bands to infer the microphysical properties of cirrus clouds. The two other methods, sing passive remote sensing at visible and infrared wavelengths, are the operational MODIS cloud products (referred to by its archival product identifier MOD06 for MODIS Terra) and MODIS retrievals performed by the CERES team at LaRC (Langley Research Center) in support of CERES algorithms; the two algorithms will be referred to as MOD06- and LaRC-method, respectively. The three techniques are compared at two different latitudes: (i) the mid-latitude ice clouds study uses 18 days of observations at the Palaiseau ground-based site in France (SIRTA: Site Instrumental de Recherche par Teledetection Atmospherique) including a ground-based 532 nm lidar and the Moderate Resolution Imaging Spectrometer (MODIS) overpasses on the Terra Platform, (ii) the tropical ice clouds study uses 14 different flight legs of observations collected in Florida, during the intensive field experiment CRYSTAL-FACE (Cirrus Regional Study of Tropical Anvils and cirrus Layers-Florida Area Cirrus Experiment), including the airborne Cloud Physics Lidar (CPL) and the MAS. The comparison of the three methods gives consistent results for the particle effective radius and the optical thickness, but discrepancies in cloud detection and altitudes. The study confirms the value of an active remote-sensing method (CALIPSO-like) for the study of sub-visible ice clouds, in both mid-latitudes and tropics. Nevertheless, this method is not reliable in optically very thick tropical ice clouds.

  14. Accuracy of a structural homology model for a class II histocompatibility protein, HLA-DR1: comparison to the crystal structure.

    PubMed

    Nauss, J L; Reid, R H; Sadegh-Nasseri, S

    1995-06-01

    Structural homology modeling is used to test the accuracy by which a Class I major histocompatibility complex (MHC) could be used to model a Class II MHC. The crystal structure of HLA-aw68 served as a reference molecule to model HLA-DR1. The resulting model was compared to the recently released crystal structure by Brown et al. (Nature, Vol. 364, p. 33-39 (1993)). The overall tertiary structure motif (two alpha-helices and a beta-sheet forming a peptide binding cleft) was maintained. However, significant deviations in the secondary structure elements were found between the model and the DR1 crystal structure. These deviations were consistent with the differences between Class I and Class II crystal structures. In regions where the model and DR1 crystals structures are most similar, side chain orientations are also similar. Specific peptide-MHC interactions are discussed and compared with the crystal structure results. PMID:7669268

  15. DD fusion in crystals

    SciTech Connect

    Tsyganov, E. N.

    2010-12-15

    The article discusses the mechanism of DD {sup {yields} 4}He fusion and so-called nonradiative thermalization of the reaction in crystals. The dynamics of this process is considered. The assumption that the decay time of the compound nucleus depends on its excitation energy makes experiments in crystals compatible with the acceleration data.We consider the processes in the crystals that increase the intensity ofDD fusion in comparison to the amorphous media, and the yield of the reaction is estimated.

  16. Ziegler-Natta and metallocene-catalyzed isotactic polypropylene: A comprehensive investigation and comparison using crystallization kinetics, fiber spinning and thermal spunbonding

    NASA Astrophysics Data System (ADS)

    Bond, Eric Bryan

    Isotactic polypropylene (iPP) can be synthesized using conventional heterogeneous Ziegler-Natta (zniPP) and homogenous metallocene catalysts (miPP). The purpose of this work was to investigate and compare and contrast miPP resins to zniPP resins. The resins in this study were thoroughly characterized by cNMR and solution fractionation to determine the number, type and distribution of defects. The resins were then studied under isothermal and nonisothermal quiescent crystallization conditions to determine the bulk and crystal growth kinetics, crystal structure, crystallinity and thermal properties. The cNMR and xylene fractionation studies indicated the miPP resins had substantially more total defects in the crystallizable material than either of the zniPP resins in this study. Combined results from DSC, SAXS and WAXD indicated the miPP and zniPP resins have similar alpha-monoclinic equilibrium melting temperatures (T m0), despite the differences in defect content, type and distribution. The presence of atactic material was found to lower the observed equilibrium melting temperature of a particular resin, whether miPP or zniPP. The isothermal crystallization studies showed the miPP resins readily produce the gamma-crystal structure. The zniPP resins also produced small amounts of the gamma-structure, at high crystallization temperatures. Defects were found to be excluded from the crystal under isothermal crystallization conditions. For crystallization under isothermal crystallization conditions, the observed linear growth rates were found to be dependent upon defect content. Under nonisothermal conditions, the growth rate was found to depend mostly on the molecular weight. Fiber spinning studies showed that the molecular weight and molecular weight distribution of an iPP resin is largely determined by the point of crystallization in the spinline, the crystallization temperature and as-spun filament properties. Increasing the molecular weight (also increasing the

  17. Crystal Creations.

    ERIC Educational Resources Information Center

    Whipple, Nona; Whitmore, Sherry

    1989-01-01

    Presents a many-faceted learning approach to the study of crystals. Provides instructions for performing activities including crystal growth and patterns, creating miniature simulations of crystal-containing rock formations, charcoal and sponge gardens, and snowflakes. (RT)

  18. Protein crystal growth in space

    NASA Technical Reports Server (NTRS)

    Delucas, Lawrence J.; Bugg, Charles E.

    1991-01-01

    Studies of protein crystal growth in the microgravity environment in space are described with special attention given to the crystal growth facilities and the techniques used in Space Shuttle experiments. The properties of large space-grown crystals of gamma interferon, elastase, lathyros ochrus lectin I, and few other proteins grown on various STS flights are described. A comparison of the microgravity-grown crystals with the bast earth-grown crystals demonstrated that the space-grown crystals are more highly ordered at the molecular level than their earth-grown counterparts. When crystallization conditions were optimized, the microgravity-grown protein crystals were larger, displayed more uniform morphologies, and yielded diffraction data to significantly higher resolution than their earth-grown counterparts.

  19. Characterization and comparison of lidocaine-tetracaine and lidocaine-camphor eutectic mixtures based on their crystallization and hydrogen-bonding abilities.

    PubMed

    Gala, Urvi; Chuong, Monica C; Varanasi, Ravi; Chauhan, Harsh

    2015-06-01

    Eutectic mixtures formed between active pharmaceutical ingredients and/or excipients provide vast scope for pharmaceutical applications. This study aimed at the exploration of the crystallization abilities of two eutectic mixtures (EM) i.e., lidocaine-tetracaine and lidocaine-camphor (1:1 w/w). Thermogravimetric analysis (TGA) for degradation behavior whereas modulated temperature differential scanning calorimetry (MTDSC) set in first heating, cooling, and second heating cycles, was used to qualitatively analyze the complex exothermic and endothermic thermal transitions. Raman microspectroscopy characterized vibrational information specific to chemical bonds. Prepared EMs were left at room temperature for 24 h to visually examine their crystallization potentials. The degradation of lidocaine, tetracaine, camphor, lidocaine-tetracaine EM, and lidocaine-camphor EM began at 196.56, 163.82, 76.86, 146.01, and 42.72°C, respectively, which indicated that eutectic mixtures are less thermostable compared to their individual components. The MTDSC showed crystallization peaks for lidocaine, tetracaine, and camphor at 31.86, 29.36, and 174.02°C, respectively (n = 3). When studying the eutectic mixture, no crystallization peak was observed in the lidocaine-tetracaine EM, but a lidocaine-camphor EM crystallization peak was present at 18.81°C. Crystallization occurred in lidocaine-camphor EM after being kept at room temperature for 24 h, but not in lidocaine-tetracaine EM. Certain peak shifts were observed in Raman spectra which indicated possible interactions of eutectic mixture components, when a eutectic mixture was formed. We found that if the components forming a eutectic mixture have crystallization peaks close to each other and have sufficient hydrogen-bonding capability, then their eutectic mixture is least likely to crystallize out (as seen in lidocaine-tetracaine EM) or vice versa (lidocaine-camphor EM). PMID:25370024

  20. Mode-locking characteristics comparison at 1.34 μm between Nd:Gd x Y1-x VO4 series crystals

    NASA Astrophysics Data System (ADS)

    Qiao, Wenchao; Chu, Hongwei; Zhao, Shengzhi; Li, Guiqiu; Yang, Kejian; Li, Tao; Zhao, Jia; Zhang, Baitao; He, Jingliang

    2016-04-01

    Passively continuous-wave mode-locking (CWML) characteristics from a class of mixed Nd:Gd x Y1-x VO4 laser crystals at 1.34 μm have been investigated with a semiconductor saturable absorber mirror (SESAM) for the first time. In contrast to the single Nd:YVO4 and Nd:GdVO4 crystals, the mixed vanadate crystals can produce broader emission spectra, shorter pulse width, and higher peak power. Under the same conditions, the mode-locking performances from series mixed vanadate crystals as well as the emitting spectral properties were experimentally investigated. At an incident diode pump power of 7.1 W, a minimum pulse width was as short as 6.3 ps from the mixed vanadate crystal with x  =  0.63, while the highest peak power was 4.5 kW from the mixed crystal with x  =  0.83.

  1. Protein Crystal Bovine Insulin

    NASA Technical Reports Server (NTRS)

    1991-01-01

    The comparison of protein crystal, Bovine Insulin space-grown (left) and earth-grown (right). Facilitates the incorporation of glucose into cells. In diabetics, there is either a decrease in or complete lack of insulin, thereby leading to several harmful complications. Principal Investigator is Larry DeLucas.

  2. Aluminum induced proteome changes in tomato cotyledons

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Cotyledons of tomato seedlings that germinated in a 20 µM AlK(SO4)2 solution remained chlorotic while those germinated in an aluminum free medium were normal (green) in color. Previously, we have reported the effect of aluminum toxicity on root proteome in tomato seedlings (Zhou et al. J Exp Bot, 20...

  3. Comparison of the inhibitory capacity of two groups of pure natural extract on the crystallization of two types of material compound urinary stones in vitro study

    NASA Astrophysics Data System (ADS)

    Beghalia, Mohamed; Ghalem, Said; Allali, Hocine

    2015-10-01

    Urolithiasis is defined as the result of an abnormal precipitation within the urinary tract. This precipitation is most often from the normal constituents of the urine. This is a fairly common condition in the population. She is happy and recurrent etiology is often unknown if hypothetical. In Algeria, as in many countries, a large number of patients use herbal medicines in the treatment of their diseases including urolithiasis. Thus the aim of this study is the most widely used to evaluate the effectiveness of aqueous extracts of medicinal plants, in the treatment of calcium urolithiasis oxalo-and magnesium-amoniaco in vitro. The study also examines the effect of these extracts on the states of crystallization (nucleation, crystal growth, crystal aggregation), followed by photography on polarized light microscope.In this regard, we are devoted to studying the crystallization steps from oxalo-calcium and phospho-calcic prepared as artificial urine and supersaturated aqueous solutions, maintained at 37 °C to remain close to biological conditions. Extracts of the first group of herbs: Ammodaucus leucotrichus, Ajuga iva, Globularia alypum, Atriplex halimus are studied on the crystallization calcium oxalate, we cite the Ammodaucus leucotrichus which acts on the stages of nucleation, growth and the aggregation with a total inhibition. The second group of extracts plants tested on calcium phosphate crystallization : Acacia raddiana, Citrullus colocynthis, Rhus tripartita, Pistacia lentiscu, Warionia saharae, are able to significantly reduce phosphate crystallization in vitro. It is easily proved by FTIR and optical microscope. In conclusion the results of our work allows us to confirm the use of these plants as an aqueous decoction, in the field of urolithiasis. These activities may help to strengthen the body in depressed situations.

  4. A comparison of the abilities of natural rubber (NR) and synthetic polyisoprene cis-1,4 rubber (IR) to crystallize under strain at high strain rates.

    PubMed

    Candau, Nicolas; Chazeau, Laurent; Chenal, Jean-Marc; Gauthier, Catherine; Munch, Etienne

    2016-02-01

    Strain induced crystallization (SIC) of a natural rubber (NR) and a synthetic rubber (IR) with a high amount of cis-1,4 units (98.6%) is studied, thanks to in situ wide angle X-ray (WAXS) experiments at room temperature performed in a large range of strain rates. During stretching at a low strain rate (4.2 × 10(-3) s(-1)), SIC in IR occurs at a larger stretching ratio than in NR. As a result, the crystallinity index at a given stretching ratio is lower in IR than in NR, in spite of the similar crosslink densities of the chains involved in the crystallization in both materials. This lower ability for crystallization in IR is attributed to the presence of branching along its backbone and its lower stereoregularity. Conversely, dynamic experiments performed at high strain rates (10(1)/10(2) s(-1)) show for both materials a similar ability to crystallize. This unexpected result is confirmed by monotonic tensile tests performed in a large range of strain rates. The reason is thermodynamic: the chain extension plays a predominant role compared to the role of the microstructure defects when the strain rate is high, i.e. when the kinetics of the crystallite nucleation forces the crystallization to occur at a large stretching ratio. A thermodynamic model enables qualitative reproduction of the experimental results. PMID:26750589

  5. Comparison and characterization of efficient frequency doubling at 397.5 nm with PPKTP, LBO and BiBO crystals

    NASA Astrophysics Data System (ADS)

    Wen, Xin; Han, Yashuai; Wang, Junmin

    2016-04-01

    A continuous-wave Ti:sapphire laser at 795 nm is frequency doubled in a bow-tie type enhancement four-mirror ring cavity with LiB3O5 (LBO), BiB3O6 (BiBO), and periodically polled KTiOPO4 (PPKTP) crystals, respectively. The properties of 397.5 nm ultra-violet (UV) output power, beam quality, stability for these different nonlinear crystals are investigated and compared. For PPKTP crystal, the highest doubling efficiency of 58.1% is achieved from 191 mW of 795 nm mode-matched fundamental power to 111 mW of 397.5 nm UV output. For LBO crystal, with 1.34 W of mode-matched 795 nm power, 770 mW of 397.5 nm UV output is achieved, implying a doubling efficiency of 57.4%. For BiBO crystal, with 323 mW of mode-matched 795 nm power, 116 mW of 397.5 nm UV output is achieved, leading to a doubling efficiency of 35.9%. The generated UV radiation has potential applications in the fields of quantum physics.

  6. High carrier mobility in orientation-controlled large-grain (≥50 μm) Ge directly formed on flexible plastic by nucleation-controlled gold-induced-crystallization

    NASA Astrophysics Data System (ADS)

    Park, Jong-Hyeok; Kasahara, Kenji; Hamaya, Kohei; Miyao, Masanobu; Sadoh, Taizoh

    2014-06-01

    High-carrier-mobility semiconductors on flexible-plastic are essential to realize flexible electronics. For this purpose, electrical properties of orientation-controlled large-grain Ge crystals on flexible-plastic directly formed by nucleation-controlled gold-induced-crystallization (GIC) are examined, and compared with those obtained by aluminum-induced-crystallization (AIC). The Ge crystals show p-type conductions. Here, hole concentrations are 2.2 × 1017 and 5.8 × 1020 cm-3 for GIC-Ge and AIC-Ge, respectively, which are explained on the basis of the solubility of Au and Al in Ge. Thanks to the low hole concentration, GIC-Ge shows high hole mobility (160 cm2 V-1 s-1) compared with AIC-Ge (37 cm2 V-1 s-1). These demonstrate significant advantage of GIC to realize high-performance flexible-electronics.

  7. Comparison of Sn-doped and nonstoichiometric vertical-Bridgman-grown crystals of the topological insulator Bi{sub 2}Te{sub 2}Se

    SciTech Connect

    Kushwaha, S. K. Gibson, Q. D.; Cava, R. J.; Xiong, J.; Ong, N. P.; Pletikosic, I.; Weber, A. P.; Fedorov, A. V.; Valla, T.

    2014-04-14

    A comparative study of the properties of topological insulator Bi{sub 2}Te{sub 2}Se (BTS) crystals grown by the vertical Bridgeman method is described. Two defect mechanisms that create acceptor impurities to compensate for the native n-type carriers are compared: Bi excess, and light Sn doping. Both methods yield low carrier concentrations and an n-p crossover over the length of the grown crystal boules, but lower carrier concentrations and higher resistivities are obtained for the Sn-doped crystals, which reach carrier concentrations as low as 8 × 10{sup 14} cm{sup −3}. Further, the temperature dependent resistivities for the Sn-doped crystals display strongly activated behavior at high temperatures, with a characteristic energy of half the bulk band gap. The (001) cleaved Sn-doped BTS crystals display high quality Shubnikov de Haas (SdH) quantum oscillations due to the topological surface state electrons. Angle resolved photoelectron spectroscopy (ARPES) characterization shows that the Fermi energy (E{sub F}) for the Sn-doped crystals falls cleanly in the surface states with no interference from the bulk bands, which the Dirac point for the surface states lies approximately 60 meV below the top of the bulk valence band maximum, and allows for a determination of the bulk and surface state carrier concentrations as a function of Energy near E{sub F}. Electronic structure calculations that compare Bi excess and Sn dopants in BTS demonstrate that Sn acts as a special impurity, with a localized impurity band that acts as a charge buffer occurring inside the bulk band gap. We propose that the special resonant level character of Sn in BTS gives rise to the exceptionally low carrier concentrations and activated resistivities observed.

  8. Comparison of Sn-doped and nonstoichiometric vertical-Bridgman-grown crystals of the topological insulator Bi2Te2Se

    NASA Astrophysics Data System (ADS)

    Kushwaha, S. K.; Gibson, Q. D.; Xiong, J.; Pletikosic, I.; Weber, A. P.; Fedorov, A. V.; Ong, N. P.; Valla, T.; Cava, R. J.

    2014-04-01

    A comparative study of the properties of topological insulator Bi2Te2Se (BTS) crystals grown by the vertical Bridgeman method is described. Two defect mechanisms that create acceptor impurities to compensate for the native n-type carriers are compared: Bi excess, and light Sn doping. Both methods yield low carrier concentrations and an n-p crossover over the length of the grown crystal boules, but lower carrier concentrations and higher resistivities are obtained for the Sn-doped crystals, which reach carrier concentrations as low as 8 × 1014 cm-3. Further, the temperature dependent resistivities for the Sn-doped crystals display strongly activated behavior at high temperatures, with a characteristic energy of half the bulk band gap. The (001) cleaved Sn-doped BTS crystals display high quality Shubnikov de Haas (SdH) quantum oscillations due to the topological surface state electrons. Angle resolved photoelectron spectroscopy (ARPES) characterization shows that the Fermi energy (EF) for the Sn-doped crystals falls cleanly in the surface states with no interference from the bulk bands, which the Dirac point for the surface states lies approximately 60 meV below the top of the bulk valence band maximum, and allows for a determination of the bulk and surface state carrier concentrations as a function of Energy near EF. Electronic structure calculations that compare Bi excess and Sn dopants in BTS demonstrate that Sn acts as a special impurity, with a localized impurity band that acts as a charge buffer occurring inside the bulk band gap. We propose that the special resonant level character of Sn in BTS gives rise to the exceptionally low carrier concentrations and activated resistivities observed.

  9. Crystal Systems.

    ERIC Educational Resources Information Center

    Schomaker, Verner; Lingafelter, E. C.

    1985-01-01

    Discusses characteristics of crystal systems, comparing (in table format) crystal systems with lattice types, number of restrictions, nature of the restrictions, and other lattices that can accidently show the same metrical symmetry. (JN)

  10. In-situ metrology for the optimization of bent crystals used in hard-X-ray monochromators: Comparison between measurement and simulation

    NASA Astrophysics Data System (ADS)

    Thomasset, Muriel; Moreno, Thierry; Capitanio, Blandine; Idir, Mourad; Bucourt, Samuel

    2010-05-01

    Crystal sagittal focusing is known as one of the most efficient way of focusing synchrotron X-ray radiation from bending magnet sources, thus delivering increases photon flux at the sample position. To optimize the performance of a sagittaly bent crystal inside a monochromator, it is necessary to have knowledge of its radius of curvature. However, this measurement is not very easy to obtain. Even though the use of the X-ray beam is the ultimate source for optimizing the system, it is still necessary to have a prior knowledge of the radius of curvature as a function of the motor bender positions to avoid any catastrophic failure. In this paper, we describe a simple, efficient and accurate method of measuring the radius of curvature of sagitally bent monochromator crystals at several bending magnet beamlines at synchrotron SOLEIL. To optimize the crystal bending inside these monochromators, we used a Shack-Hartmann sensor (HP 26) developed by the Imagine Optic Company (Orsay/France). This high accuracy two-dimensional metrology tool was originally designed to be installed on a Long Trace Profiler translation stage to measure the mirrors profiles. During a period where the SOLEIL synchrotron was in shutdown, this instrument was directly mounted inside the monochromator so that the radius of curvature could be measured in-situ. This method allows us to optimize the curvature and eliminate twist before bending strongly the crystal below radii of curvature of less than 2 m. The second step in the optimization process was to use the X-ray beam for the final adjustments of the bending system, where X-ray images are then used to analyse the residual defaults of the system. Using SpotX, a ray-tracing simulation tool, these errors can be fully analysed and a fully optimized system can then be obtained. Overall, five beamlines at synchrotron SOLEIL have used in this method to optimize their monochromators.

  11. Metal induced crystallization of amorphous silicon for photovoltaic solar cells

    NASA Astrophysics Data System (ADS)

    Van Gestel, D.; Gordon, I.; Poortmans, J.

    A silicon thin-film technology could lead to less expensive modules by the use of less silicon material and by the implementation of monolithic module processes. A technology based on polycrystalline-silicon thin-films with a grain size between 1 μm and 1 mm (pc-Si), seems particularly promising since it combines the low-cost potential of a thin-film technology with the high efficiency potential of crystalline silicon. One of the possible approaches to fabricate pc-Si absorber layers is metal induced crystallization (MIC). For solar cell applications mainly aluminium is investigated as metal because 1) it forms a eutectic system with silicon instead of a silicide-metal system like e.g. Ni 2) only shallow level defects are formed in the forbidden bandgap of silicon and 3) a layer exchange process can be obtained in combination with a-Si. Aluminum induced crystallization (AIC) of a-Si on non-silicon substrates can results in grains with a preferential (100) orientation and a maximum grain sizes above 50 micrometer. These layers can act as seed layers for further epitaxial growth. Based on this two-step approach (AIC + epitaxial growth) we made solar cells with an energy conversion efficiency of 8%. Based on TEM, EBIC, SEM, defect etch and EBSD measurements we showed that the efficiency is nowadays mainly limited by the presence of electrical intragrain defects.

  12. Monomial Crystals and Partition Crystals

    NASA Astrophysics Data System (ADS)

    Tingley, Peter

    2010-04-01

    Recently Fayers introduced a large family of combinatorial realizations of the fundamental crystal B(Λ0) for ^sln, where the vertices are indexed by certain partitions. He showed that special cases of this construction agree with the Misra-Miwa realization and with Berg's ladder crystal. Here we show that another special case is naturally isomorphic to a realization using Nakajima's monomial crystal.

  13. A comparison of the X-ray performance of TlBr crystals grown by the Bridgeman-Stockbarger and travelling molten zone methods

    NASA Astrophysics Data System (ADS)

    Gostilo, V.; Owens, A.; Bavdaz, M.; Lisjutin, I.; Peacock, A.; Sipila, H.; Zatoloka, S.

    2003-08-01

    We have investigated at optimal temperature the X-ray detection characteristics of two TlBr crystals by the Traveling Molten Zone (TMZ) technique. The resistivities were typically 1.5×10 10 Ω cm at room temperature, increasing to (1.1-1.7)×10 12 Ω cm at -15°C. In the temperature range -0°C to -50°C, both crystals exhibited mobility-lifetime products of ˜8×10 -5 cm 2V -1 and ˜1.5×10 -5 cm 2V -1, for electrons and holes respectively. From these crystals, two detectors were packaged and X-ray metrology carried out. For the best detector, the measured energy resolutions at an operating temperature of -15°C and 500 V bias were 1.0 keV at 5.9 keV; 1.1 at 13.9 keV; 2.5 at 59.54 keV; 3.3 keV at 88 keV; 4 keV at 122 keV and 27.7 keV at 662 keV.A comparative analysis of the characteristics of detectors grown by TMZ to those grown by the Bridgeman-Stockbarger method is given.

  14. Lysozyme Crystal

    NASA Technical Reports Server (NTRS)

    2004-01-01

    To the crystallographer, this may not be a diamond but it is just as priceless. A Lysozyme crystal grown in orbit looks great under a microscope, but the real test is X-ray crystallography. The colors are caused by polarizing filters. Proteins can form crystals generated by rows and columns of molecules that form up like soldiers on a parade ground. Shining X-rays through a crystal will produce a pattern of dots that can be decoded to reveal the arrangement of the atoms in the molecules making up the crystal. Like the troops in formation, uniformity and order are everything in X-ray crystallography. X-rays have much shorter wavelengths than visible light, so the best looking crystals under the microscope won't necessarily pass muster under the X-rays. In order to have crystals to use for X-ray diffraction studies, crystals need to be fairly large and well ordered. Scientists also need lots of crystals since exposure to air, the process of X-raying them, and other factors destroy them. Growing protein crystals in space has yielded striking results. Lysozyme's structure is well known and it has become a standard in many crystallization studies on Earth and in space.

  15. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    ERIC Educational Resources Information Center

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  16. Comparison of the crystal structures of methyl 4-bromo-2-(meth-oxy-meth-oxy)benzoate and 4-bromo-3-(meth-oxy-meth-oxy)benzoic acid.

    PubMed

    Suchetan, P A; Suneetha, V; Naveen, S; Lokanath, N K; Krishna Murthy, P

    2016-04-01

    The title compounds, C10H11BrO4, (I), and C9H9BrO4, (II), are derivatives of bromo-hy-droxy-benzoic acids. Compound (II) crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both (I) and (II), the O-CH2-O-CH3 side chain is not in its fully extended conformation; the O-C-O-C torsion angle is 67.3 (3) ° in (I), and -65.8 (3) and -74.1 (3)° in mol-ecules A and B, respectively, in compound (II). In the crystal of (I), mol-ecules are linked by C-H⋯O hydrogen bonds, forming C(5) chains along [010]. The chains are linked by short Br⋯O contacts [3.047 (2) Å], forming sheets parallel to the bc plane. The sheets are linked via C-H⋯π inter-actions, forming a three-dimensional architecture. In the crystal of (II), mol-ecules A and B are linked to form R 2 (2)(8) dimers via two strong O-H⋯O hydrogen bonds. These dimers are linked into ⋯A-B⋯A-B⋯A-B⋯ [C 2 (2)(15)] chains along [011] by C-H⋯O hydrogen bonds. The chains are linked by slipped parallel π-π inter-actions [inter-centroid distances = 3.6787 (18) and 3.8431 (17) Å], leading to the formation of slabs parallel to the bc plane. PMID:27375868

  17. Protein Crystal Isocitrate Lyase

    NASA Technical Reports Server (NTRS)

    1998-01-01

    The comparison of protein crystal, Isocitrate Lyase earth-grown (left) and space-grown (right). This is a target enzyme for fungicides. A better understanding of this enzyme should lead to the discovery of more potent fungicides to treat serious crop diseases such as rice blast; it regulates the flow of metabolic intermediates required for cell growth. Principal Investigator is Larry DeLucas.

  18. RNA Crystallization

    NASA Technical Reports Server (NTRS)

    Golden, Barbara L.; Kundrot, Craig E.

    2003-01-01

    RNA molecules may be crystallized using variations of the methods developed for protein crystallography. As the technology has become available to syntheisize and purify RNA molecules in the quantities and with the quality that is required for crystallography, the field of RNA structure has exploded. The first consideration when crystallizing an RNA is the sequence, which may be varied in a rational way to enhance crystallizability or prevent formation of alternate structures. Once a sequence has been designed, the RNA may be synthesized chemically by solid-state synthesis, or it may be produced enzymatically using RNA polymerase and an appropriate DNA template. Purification of milligram quantities of RNA can be accomplished by HPLC or gel electrophoresis. As with proteins, crystallization of RNA is usually accomplished by vapor diffusion techniques. There are several considerations that are either unique to RNA crystallization or more important for RNA crystallization. Techniques for design, synthesis, purification, and crystallization of RNAs will be reviewed here.

  19. Protein Crystallization

    NASA Technical Reports Server (NTRS)

    Chernov, Alexander A.

    2005-01-01

    Nucleation, growth and perfection of protein crystals will be overviewed along with crystal mechanical properties. The knowledge is based on experiments using optical and force crystals behave similar to inorganic crystals, though with a difference in orders of magnitude in growing parameters. For example, the low incorporation rate of large biomolecules requires up to 100 times larger supersaturation to grow protein, rather than inorganic crystals. Nucleation is often poorly reproducible, partly because of turbulence accompanying the mixing of precipitant with protein solution. Light scattering reveals fluctuations of molecular cluster size, its growth, surface energies and increased clustering as protein ages. Growth most often occurs layer-by-layer resulting in faceted crystals. New molecular layer on crystal face is terminated by a step where molecular incorporation occurs. Quantitative data on the incorporation rate will be discussed. Rounded crystals with molecularly disordered interfaces will be explained. Defects in crystals compromise the x-ray diffraction resolution crucially needed to find the 3D atomic structure of biomolecules. The defects are immobile so that birth defects stay forever. All lattice defects known for inorganics are revealed in protein crystals. Contribution of molecular conformations to lattice disorder is important, but not studied. This contribution may be enhanced by stress field from other defects. Homologous impurities (e.g., dimers, acetylated molecules) are trapped more willingly by a growing crystal than foreign protein impurities. The trapped impurities induce internal stress eliminated in crystals exceeding a critical size (part of mni for ferritin, lysozyme). Lesser impurities are trapped from stagnant, as compared to the flowing, solution. Freezing may induce much more defects unless quickly amorphysizing intracrystalline water.

  20. Computational crystallization.

    PubMed

    Altan, Irem; Charbonneau, Patrick; Snell, Edward H

    2016-07-15

    Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior knowledge has been used to develop tools that computationally predict the crystallization outcome and define mutational approaches that enhance the likelihood of crystallization. For the most part these tools are based on binary outcomes (crystal or no crystal), and the full information contained in an assembly of crystallization screening experiments is lost. The potential of this additional information is illustrated by examples where new biological knowledge can be obtained and where a target can be sub-categorized to predict which class of reagents provides the crystallization driving force. Computational analysis of crystallization requires complete and correctly formatted data. While massive crystallization screening efforts are under way, the data available from many of these studies are sparse. The potential for this data and the steps needed to realize this potential are discussed. PMID:26792536

  1. Comparison of the properties of tonpilz transducers fabricated with 001 fiber-textured lead magnesium niobate-lead titanate ceramic and single crystals.

    PubMed

    Brosnan, Kristen H; Messing, Gary L; Markley, Douglas C; Meyer, Richard J

    2009-11-01

    Tonpilz transducers are fabricated from 001 fiber-textured 0.72Pb(Mg(1/3)Nb(2/3))O(3)-0.28PbTiO(3) (PMN-28PT) ceramics, obtained by the templated grain growth process, and PMN-28PT ceramic and Bridgman grown single crystals of the same composition. In-water characterization of single element transducers shows higher source levels, higher in-water coupling, and more usable bandwidth for the 81 vol % textured PMN-28PT device than for the ceramic PMN-28PT element. The 81 vol % textured PMN-28PT tonpilz element measured under large signals shows linearity in sound pressure levels up to 0.23 MV/m drive field but undergoes a phase transition due to a lowered transition temperature from the SrTiO(3) template particles. Although the textured ceramic performs well in this application, it could be further improved with compositional tailoring to raise the transition temperature and better processing to improve the texture quality. With these improvements textured piezoelectric ceramics will be viable options for medical ultrasound, actuators, and sonar applications because of their ease of processing, compositional homogeneity, and potentially lower cost than single crystal. PMID:19894807

  2. Domain motions of glucosamine-6P synthase: Comparison of the anisotropic displacements in the crystals and the catalytic hinge-bending rotation

    PubMed Central

    Mouilleron, Stéphane; Golinelli-Pimpaneau, Béatrice

    2007-01-01

    Glucosamine-6-phosphate synthase channels ammonia over 18 Å from glutamine at the glutaminase site to fructose-6P at the synthase site. We have modeled the anisotropic displacements of the glutaminase and synthase domains from the two crystallized states, the enzyme in complex with fructose-6P or in complex with glucose-6P and a glutamine affinity analog, using TLS (rigid-body motion in terms of translation, libration, and screw motions) refinement implemented in REFMAC. The domains displacements in the crystal lattices are compared to the movement of the glutaminase domain relative to the synthase domain that occurs during the catalytic cycle upon glutamine binding, which was visualized by comparing the two structures. This movement was analyzed by the program DYNDOM as a 22.8° rotation around an effective hinge axis running approximately parallel to helix 300–317 of the synthase domain, the glutaminase loop that covers the glutaminase site upon glutamine binding acting as the mechanical hinge. PMID:17322533

  3. Protein Crystal Recombinant Human Insulin

    NASA Technical Reports Server (NTRS)

    1994-01-01

    The comparison of protein crystal, Recombiant Human Insulin; space-grown (left) and earth-grown (right). On STS-60, Spacehab II indicated that space-grown crystals are larger and of greater optical clarity than their earth-grown counterparts. Recombiant Human Insulin facilitates the incorporation of glucose into cells. In diabetics, there is either a decrease in or complete lack of insulin, thereby leading to several harmful complications. Principal Investigator is Larry DeLucas.

  4. Radiometric ages of the Fire Clay tonstein [Pennsylvanian (Upper Carboniferous), Westphalian, Duckmantian]: A comparison of U-Pb zircon single-crystal ages and 40Ar/39Ar sanidine single-crystal plateau ages

    USGS Publications Warehouse

    Lyons, P.C.; Krogh, T.E.; Kwok, Y.Y.; Davis, D.W.; Outerbridge, W.F.; Evans, H.T., Jr.

    2006-01-01

    The Fire Clay tonstein [Pennsylvanian (Upper Carboniferous), Westphalian Series, Duckmantian Stage]-a kaolinized, volcanic-ash deposit occurring in Kentucky, West Virginia, Tennessee, and Virginia-is the most widespread bed in the Middle Pennsylvanian of the central Appalachian basin, USA. A concordant single-crystal U-Pb zircon datum for this tonstein gives a 206Pb/238U age of 314.6 ?? 0.9 Ma (2??). This age is in approximate agreement with a mean sanidine plateau age of 311.5 ?? 1.3 Ma (1??, n = 11) for the Fire Clay tonstein. The difference between the two ages may be due to bias between the 40K and 238U decay constants and other factors. The age of the Fire Clay tonstein has important implications for Duckmantian Stage (Westphalian Series) sedimentation rates, correlations with the Westphalian Series of Europe, Middle Pennsylvanian volcanic events, and the late Paleozoic time scale. ?? 2006 Elsevier B.V. All rights reserved.

  5. Crystal Data

    National Institute of Standards and Technology Data Gateway

    SRD 3 NIST Crystal Data (PC database for purchase)   NIST Crystal Data contains chemical, physical, and crystallographic information useful to characterize more than 237,671 inorganic and organic crystalline materials. The data include the standard cell parameters, cell volume, space group number and symbol, calculated density, chemical formula, chemical name, and classification by chemical type.

  6. Cyan-emitting LiBaBO3:Eu2+ phosphor: Crystal structure and luminescence property comparison with LiSrBO3:Eu2+

    NASA Astrophysics Data System (ADS)

    Huang, Zhaohui; Ji, Haipeng; Fang, Minghao; Molokeev, Maxim S.; Liu, Shuyue; Liu, Yan'gai; Wu, Xiaowen

    2015-05-01

    Cyan-emitting LiBaBO3:Eu2+ phosphor was synthesized by solid-state reaction at 800 °C. Structure refinement by Rietveld method reveals that LiBaBO3 crystallizes in a monoclinic cell, space groups P21/c or P21/n. Upon 365 nm excitation, LiBaBO3:Eu2+ shows a symmetric emission band peaking at 496 nm with full-width at half-maximum of 80 nm; when monitoring at 496 nm, a broad excitation band in the UV region (250-420 nm) is observed. The luminescence property of LiBaBO3:Eu2+ is considerably different from LiSrBO3:Eu2+ which holds the same space group. The local structures of the two hosts are compared to explain the different behaviors of Eu2+.

  7. Comparison of precursor infiltration into polymer thin films via atomic layer deposition and sequential vapor infiltration using in-situ quartz crystal microgravimetry

    SciTech Connect

    Padbury, Richard P.; Jur, Jesse S.

    2014-07-01

    Previous research exploring inorganic materials nucleation behavior on polymers via atomic layer deposition indicates the formation of hybrid organic–inorganic materials that form within the subsurface of the polymer. This has inspired adaptations to the process, such as sequential vapor infiltration, which enhances the diffusion of organometallic precursors into the subsurface of the polymer to promote the formation of a hybrid organic–inorganic coating. This work highlights the fundamental difference in mass uptake behavior between atomic layer deposition and sequential vapor infiltration using in-situ methods. In particular, in-situ quartz crystal microgravimetry is used to compare the mass uptake behavior of trimethyl aluminum in poly(butylene terephthalate) and polyamide-6 polymer thin films. The importance of trimethyl aluminum diffusion into the polymer subsurface and the subsequent chemical reactions with polymer functional groups are discussed.

  8. Molecular Crystals

    NASA Astrophysics Data System (ADS)

    Wright, John D.

    1995-02-01

    This book describes the chemical and physical structure of molecular crystals, their optical and electronic properties, and the reactions between neighboring molecules in crystals. In the second edition, the author has taken into account research that has undergone extremely rapid development since the first edition was published in 1987. For instance, he gives extensive coverage to the applications of molecular materials in high-technology devices (e.g. optical communications, laser printers, photocopiers, liquid crystal displays, solar cells, and more). There is also an entirely new chapter on the recently discovered Buckminsterfullerene carbon molecule (C60) and organic non-linear optic materials.

  9. Liquid crystal television spatial light modulators

    NASA Technical Reports Server (NTRS)

    Liu, Hua-Kuang; Chao, Tien-Hsin

    1989-01-01

    The spatial light modulation characteristics and capabilities of the liquid crystal television (LCTV) spatial light modulators (SLMs) are discussed. A comparison of Radio Shack, Epson, and Citizen LCTV SLMs is made.

  10. Comparison of the different responses of surface plasmon resonance and quartz crystal microbalance techniques at solid-liquid interfaces under various experimental conditions.

    PubMed

    Fang, Jiajie; Ren, Chunlai; Zhu, Tao; Wang, Kaiyu; Jiang, Zhongying; Ma, Yuqiang

    2015-02-21

    A molecular level understanding of the phenomena taking place at solid-liquid interfaces, ranging from changes in mass to conformation changes, is the key to developing and improving many chemical and biological systems and their scientific and medical applications. Surface plasmon resonance (SPR) and quartz crystal microbalance (QCM) techniques are often coupled to achieve this understanding. We divided various experimentally relevant scenarios into the following six categories: boundary solutions; surface modifications; conformation; viscoelastic properties; molecular ruler; and mass sensitivity. For each case, based on theoretical analyses, we discuss the following four points with respect to discrete adsorbates at solid-liquid interfaces: (1) the different types of information that can be obtained, why it can be obtained and how to obtain it; (2) the origins of many current approaches and why they are imperfect; (3) guidelines for experimental design; and (4) possible studies, such as the effect of dimensional confinement and adsorption forces on the ability of conformational changes to occur on the receipt of external stimuli and the hysteresis in these changes. PMID:25575354

  11. Comparison of the Crystallization Behavior of Fe-Si-B-Cu and Fe-Si-B-Cu-Nb-Based Amorphous Soft Magnetic Alloys

    NASA Astrophysics Data System (ADS)

    Smith, Casey; Katakam, Shravana; Nag, Soumya; Zhang, Y. R.; Law, J. Y.; Ramanujan, Raju V.; Dahotre, Narendra B.; Banerjee, Rajarshi

    2014-06-01

    The role of the solute elements, copper, and niobium, on the different stages of de-vitrification or crystallization of two amorphous soft magnetic alloys, Fe73.5Si13.5B9Nb3Cu1, also referred to as FINEMET, and a Fe76.5Si13.5B9Cu1 alloy, a model composition without Nb, has been investigated in detail by coupling atom probe tomography and transmission electron microscopy. The effects of copper clustering and niobium pile-up at the propagating interface between the α-Fe3Si nanocrystals and the amorphous matrix, on the nucleation and growth kinetics have been addressed. The results demonstrate that while Cu clustering takes place in both alloys in the early stages, the added presence of Nb in FINEMET severely restricts the diffusivity of solute elements such as Cu, Si, and B. Therefore, the kinetics of solute partitioning and mobility of the nanocrystal/amorphous matrix interface is substantially slower in FINEMET as compared to the Fe76.5Si13.5B9Cu1 alloy. Consequently, the presence of Nb limits the growth rate of the α-Fe3Si nanocrystals in FINEMET and results in the activation of a larger no. of nucleation sites, leading to a substantially more refined microstructure as compared to the Fe76.5Si13.5B9Cu1 alloy.

  12. Utilisation of Quartz Crystal Microbalance Sensors with Dissipation (QCM-D) for a Clauss Fibrinogen Assay in Comparison with Common Coagulation Reference Methods

    PubMed Central

    Oberfrank, Stephanie; Drechsel, Hartmut; Sinn, Stefan; Northoff, Hinnak; Gehring, Frank K.

    2016-01-01

    The determination of fibrinogen levels is one of the most important coagulation measurements in medicine. It plays a crucial part in diagnostic and therapeutic decisions, often associated with time-critical conditions. The commonly used measurement is the Clauss fibrinogen assay (CFA) where plasma is activated by thrombin reagent and which is conducted by mechanical/turbidimetric devices. As quartz crystal microbalance sensors with dissipation (QCM-D) based devices have a small footprint, can be operated easily and allow measurements independently from sample transportation time, laboratory location, availability and opening hours, they offer a great opportunity to complement laboratory CFA measurements. Therefore, the objective of the work was to (1) transfer the CFA to the QCM-D method; (2) develop an easy, time- and cost-effective procedure and (3) compare the results with references. Different sensor coatings (donor’s own plasma; gold surface) and different QCM-D parameters (frequency signal shift; its calculated turning point; dissipation signal shift) were sampled. The results demonstrate the suitability for a QCM-D-based CFA in physiological fibrinogen ranges. Results were obtained in less than 1 min and in very good agreement with a standardized reference (Merlin coagulometer). The results provide a good basis for further investigation and pave the way to a possible application of QCM-D in clinical and non-clinical routine in the medical field. PMID:26927107

  13. Comparison of Crystal Field Dependent and Independent Methods to Analyse Lanthanide Induced NMR Shifts in Axially Symmetric Complexes. Part II: Systems with a C4 Symmetry Axis

    PubMed Central

    Zhang, Shanrong; Sherry, A. Dean

    2003-01-01

    Analysis of the LIS data for several series of Ln3+ complexes of C4 symmetry in terms of structural changes, crystal-field effects and/or variation of hyperfine constants along the lanthanide series was undertaken using a combination of the two-nuclei and three-nuclei techniques together with the classical onenucleus technique. Isostructurality of whole series of complexes, with changes of the Fi, and B02 parameters, was clearly defined for the complexes of L by the combination of the two first methods. Small changes, involving the three Fi, Gi and B02 parameters, are observed for the series of complexes of L-L4, using the three data plotting methods. Some of the plots according to the two- and three-nuclei methods are accidentally linear, without necessarily implying isostructurality of the complexes, as they involve parameters, which may be insensitive to any small structural changes occurring in these systems. These parameter variations could result from a magnification, by the present graphical analysis, of the breaks expected from the gradual structural changes along the series due to the lanthanide contraction. The α and β parameters of the three-nuclei method are not diagnostic of the type of structures the complexes have in solution, due to their very indirect dependence on the geometric factors. PMID:18365039

  14. Holographic Interferometry based on photorefractive crystal to measure 3D thermo-elastic distortion of composite structures and comparison with finite element models

    NASA Astrophysics Data System (ADS)

    Thizy, C.; Eliot, F.; Ballhause, D.; Olympio, K. R.; Kluge, R.; Shannon, A.; Laduree, G.; Logut, D.; Georges, M. P.

    2013-04-01

    Thermo-elastic distortions of composite structures have been measured by a holographic camera using a BSO photorefractive crystal as the recording medium. The first test campaign (Phase 1) was performed on CFRP struts with titanium end-fittings glued to the tips of the strut. The samples were placed in a vacuum chamber. The holographic camera was located outside the chamber and configured with two illuminations to measure the relative out-of-plane and in-plane (in one direction) displacements. The second test campaign (Phase 2) was performed on a structure composed of a large Silicon Carbide base plate supported by 3 GFRP struts with glued Titanium end-fittings. Thermo-elastic distortions have been measured with the same holographic camera used in phase 1, but four illuminations, instead of two, have been used to provide the three components of displacement. This technique was specially developed and validated during the phase 2 in CSL laboratory. The system has been designed to measure an object size of typically 250x250 mm2; the measurement range is such that the sum of the largest relative displacements in the three measurement directions is maximum 20 μm. The validation of the four-illuminations technique led to measurement uncertainties of 120 nm for the relative in-plane and out-of-plane displacements, 230 nm for the absolute in-plane displacement and 400 nm for the absolute out-of-plane displacement. For both campaigns, the test results have been compared to the predictions obtained by finite element analyses and the correlation of these results was good.

  15. Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: Comparison with structures of other complexes

    SciTech Connect

    Kim, Hidong; Lipscomb, W.N. )

    1990-06-12

    O-(((1R)-((N-(Phenylmethoxycarbonyl)-L-alanyl)amino)ethyl)hydroxyphosphinyl)-L-3-phenyllacetate (ZZA{sup P}(O)F), an analogue of (benzyloxycarbonyl)-Ala-Ala-Phe or (benzyloxycarbonyl)-Ala-Ala-phenyllactate, binds to carboxypeptidase A with great affinity. Similar phosphonates have been shown to be transition-state analogues of the CPA-catalyzed hydrolysis. In the present study, the structure of the complex of phosphonate with carboxypeptidase A has been determined by X-ray crystallography to a resolution of 2.0 {angstrom}. The structure of the complex was solved by molecular replacement. Refinement of the structure against 20,776 unique reflections between 10.0 and 2.0 {angstrom} yields a crystallographic residual of 0.193, including 140 water molecules. The two phosphinyl oxygens of the inhibitor bind to the active-site zinc at 2.2 {angstrom} on the electrophilic (Arg-127) side and 3.1 {angstrom} on the nucleophilic (Glu-270) side. Various features of the binding mode of this phosphonate inhibitor are consistent with the hypothesis that carboxypeptidase A catalyzed hydrolysis proceeds through a general-base mechanism in which the carbonyl carbon of the substrate is attached by Zn-hydroxyl (or Zn-water). This complex structure is compared with previous structures of carboxypeptidase A, including the complexes with the potato inhibitor, a hydrated keto methylene substrate analogue, and a phosphonamidate inhibitor. Comparisons are also made with the complexes of thermolysin with some phosphonamidate inhibitors.

  16. Protein crystal growth in low gravity

    NASA Technical Reports Server (NTRS)

    Feigelson, Robert S.

    1990-01-01

    The effect of low gravity on the growth of protein crystals and those parameters which will affect growth and crystal quality was studied. The proper design of the flight hardware and experimental protocols are highly dependent on understanding the factors which influence the nucleation and growth of crystals of biological macromolecules. Thus, those factors are investigated and the body of knowledge which has been built up for small molecule crystallization. These data also provide a basis of comparison for the results obtained from low-g experiments. The flows around growing crystals are detailed. The preliminary study of the growth of isocitrate lyase, the crystal morphologies found and the preliminary x ray results are discussed. The design of two apparatus for protein crystal growth by temperature control are presented along with preliminary results.

  17. Liquid Crystals

    NASA Astrophysics Data System (ADS)

    1990-01-01

    Thermochromic liquid crystals, or TLCs, are a type of liquid crystals that react to changes in temperature by changing color. The Hallcrest/NASA collaboration involved development of a new way to visualize boundary layer transition in flight and in wind tunnel testing of aircraft wing and body surfaces. TLCs offered a new and potentially better method of visualizing the boundary layer transition in flight. Hallcrest provided a liquid crystal formulation technique that afforded great control over the sensitivity of the liquid crystals to varying conditions. Method is of great use to industry, government and universities for aerodynamic and hydrodynamic testing. Company's principal line is temperature indicating devices for industrial use, such as non-destructive testing and flaw detection in electric/electronic systems, medical application, such as diagnostic systems, for retail sale, such as room, refrigerator, baby bath and aquarium thermometers, and for advertising and promotion specials. Additionally, Hallcrest manufactures TLC mixtures for cosmetic applications, and liquid crystal battery tester for Duracell batteries.

  18. Searching for the Best Protein Crystals: Synchrotron Based Measurements of Protein Crystal Quality

    NASA Technical Reports Server (NTRS)

    Borgstahl, Gloria; Snell, Edward H.; Bellamy, Henry; Pangborn, Walter; Nelson, Chris; Arvai, Andy; Ohren, Jeff; Pokross, Matt

    1999-01-01

    We are developing X-ray diffraction methods to quantitatively evaluate the quality of protein crystals. The ultimate use for these crystal quality will be to optimize crystal growth and freezing conditions to obtain the best diffraction data. We have combined super fine-phi slicing with highly monochromatic, low divergence synchrotron radiation and the ADSC Quantum 4 CCD detector at the Stanford Synchrotron Radiation laboratory beamline 1.5 to accurately measure crystal mosaicity. Comparisons of microgravity versus earth-grown insulin crystals using these methods will be presented.

  19. Comparing Crystals

    ERIC Educational Resources Information Center

    Sharp, Janet; Hoiberg, Karen; Chumbley, Scott

    2003-01-01

    This standard lesson on identifying salt and sugar crystals expands into an opportunity for students to develop their observation, questioning, and modeling skills. Although sugar and salt may look similar, students discovered that they looked very different under a magnifying glass and behaved differently when dissolved in water. In addition,…

  20. Therapeutic Crystals

    ERIC Educational Resources Information Center

    Bond, Charles S.

    2014-01-01

    Some readers might not fully know what the difference is between crystallography, and the "new age" practice of dangling crystals around the body to capitalise on their healing energy. The latter is often considered to be superstition, while ironically, the former has actually resulted in real rationally-based healing of human diseases…

  1. Hydrothermal crystal growth of the potassium niobate and potassium tantalate family of crystals

    SciTech Connect

    Mann, Matthew; Jackson, Summer; Kolis, Joseph

    2010-11-15

    Single crystals of KNbO{sub 3} (KN), KTaO{sub 3} (KT), and KTa{sub 1-x}Nb{sub x}O{sub 3} (x=0.44, KTN) have been prepared by hydrothermal synthesis in highly concentrated KOH mineralizer solutions. The traditional problems of inhomogeneity, non-stoichiometry, crystal striations and crystal cracking resulting from phase transitions associated with this family compounds are minimized by the hydrothermal crystal growth technique. Crystals of good optical quality with only minor amounts of metal ion reduction can be grown this way. Reactions were also designed to provide homogeneous distribution of tantalum and niobium metal centers throughout the KTN crystal lattice to maximize its electro-optic properties. Synthesis was performed at relatively low (500-660 {sup o}C) temperatures in comparison to the flux and Czochralski techniques. This work represents the largest crystals of this family of compounds grown by hydrothermal methods to date. -- Graphical Abstract:

  2. Protein crystal growth - Growth kinetics for tetragonal lysozyme crystals

    NASA Technical Reports Server (NTRS)

    Pusey, M. L.; Snyder, R. S.; Naumann, R.

    1986-01-01

    Results are reported from theoretical and experimental studies of the growth rate of lysozyme as a function of diffusion in earth-gravity conditions. The investigations were carried out to form a comparison database for future studies of protein crystal growth in the microgravity environment of space. A diffusion-convection model is presented for predicting crystal growth rates in the presence of solutal concentration gradients. Techniques used to grow and monitor the growth of hen egg white lysozyme are detailed. The model calculations and experiment data are employed to discuss the effects of transport and interfacial kinetics in the growth of the crystals, which gradually diminished the free energy in the growth solution. Density gradient-driven convection, caused by presence of the gravity field, was a limiting factor in the growth rate.

  3. F 3 - molecular ions in fluoride crystals

    NASA Astrophysics Data System (ADS)

    Radzhabov, E. A.

    2016-02-01

    The UV absorption spectra of F 3 - molecular ions in LaF3, SrF2, CaF2, and BaF2 crystals doped with rare-earth elements are studied. Comparison of radiation-colored and additively colored crystals reveals the absorption bands of F 3 - hole centers in the region near 6 eV. Nonempirical calculations of optical transitions agree well with experimental results.

  4. Biological Macromolecule Crystallization Database

    National Institute of Standards and Technology Data Gateway

    SRD 21 Biological Macromolecule Crystallization Database (Web, free access)   The Biological Macromolecule Crystallization Database and NASA Archive for Protein Crystal Growth Data (BMCD) contains the conditions reported for the crystallization of proteins and nucleic acids used in X-ray structure determinations and archives the results of microgravity macromolecule crystallization studies.

  5. Single crystal U–Pb zircon age and Sr–Nd isotopic composition of impactites from the Bosumtwi impact structure, Ghana: Comparison with country rocks and Ivory Coast tektites

    PubMed Central

    Ferrière, Ludovic; Koeberl, Christian; Thöni, Martin; Liang, Chen

    2010-01-01

    The 1.07 Myr old Bosumtwi impact structure (Ghana), excavated in 2.1–2.2 Gyr old supracrustal rocks of the Birimian Supergroup, was drilled in 2004. Here, we present single crystal U–Pb zircon ages from a suevite and two meta-graywacke samples recovered from the central uplift (drill core LB-08A), which yield an upper Concordia intercept age of ca. 2145 ± 82 Ma, in very good agreement with previous geochronological data for the West African Craton rocks in Ghana. Whole rock Rb–Sr and Sm–Nd isotope data of six suevites (five from inside the crater and one from outside the northern crater rim), three meta-graywacke, and two phyllite samples from core LB-08A are also presented, providing further insights into the timing of the metamorphism and a possibly related isotopic redistribution of the Bosumtwi crater rocks. Our Rb–Sr and Sm–Nd data show also that the suevites are mixtures of meta-greywacke and phyllite (and possibly a very low amount of granite). A comparison of our new isotopic data with literature data for the Ivory Coast tektites allows to better constrain the parent material of the Ivory Coast tektites (i.e., distal impactites), which is thought to consist of a mixture of metasedimentary rocks (and possibly granite), but with a higher proportion of phyllite (and shale) than the suevites (i.e., proximal impactites). When plotted in a Rb/Sr isochron diagram, the sample data points (n = 29, including literature data) scatter along a regression line, whose slope corresponds to an age of 1846 ± 160 Ma, with an initial Sr isotope ratio of 0.703 ± 0.002. However, due to the extensive alteration of some of the investigated samples and the lithological diversity of the source material, this age, which is in close agreement with a possible “metamorphic age” of ∼ 1.8–1.9 Ga tentatively derived from our U–Pb dating of zircons, is difficult to consider as a reliable metamorphic age. It may perhaps reflect a common ancient source

  6. Single crystal U-Pb zircon age and Sr-Nd isotopic composition of impactites from the Bosumtwi impact structure, Ghana: Comparison with country rocks and Ivory Coast tektites.

    PubMed

    Ferrière, Ludovic; Koeberl, Christian; Thöni, Martin; Liang, Chen

    2010-08-01

    The 1.07 Myr old Bosumtwi impact structure (Ghana), excavated in 2.1-2.2 Gyr old supracrustal rocks of the Birimian Supergroup, was drilled in 2004. Here, we present single crystal U-Pb zircon ages from a suevite and two meta-graywacke samples recovered from the central uplift (drill core LB-08A), which yield an upper Concordia intercept age of ca. 2145 ± 82 Ma, in very good agreement with previous geochronological data for the West African Craton rocks in Ghana. Whole rock Rb-Sr and Sm-Nd isotope data of six suevites (five from inside the crater and one from outside the northern crater rim), three meta-graywacke, and two phyllite samples from core LB-08A are also presented, providing further insights into the timing of the metamorphism and a possibly related isotopic redistribution of the Bosumtwi crater rocks. Our Rb-Sr and Sm-Nd data show also that the suevites are mixtures of meta-greywacke and phyllite (and possibly a very low amount of granite). A comparison of our new isotopic data with literature data for the Ivory Coast tektites allows to better constrain the parent material of the Ivory Coast tektites (i.e., distal impactites), which is thought to consist of a mixture of metasedimentary rocks (and possibly granite), but with a higher proportion of phyllite (and shale) than the suevites (i.e., proximal impactites). When plotted in a Rb/Sr isochron diagram, the sample data points (n = 29, including literature data) scatter along a regression line, whose slope corresponds to an age of 1846 ± 160 Ma, with an initial Sr isotope ratio of 0.703 ± 0.002. However, due to the extensive alteration of some of the investigated samples and the lithological diversity of the source material, this age, which is in close agreement with a possible "metamorphic age" of ∼ 1.8-1.9 Ga tentatively derived from our U-Pb dating of zircons, is difficult to consider as a reliable metamorphic age. It may perhaps reflect a common ancient source whose Rb-Sr isotope

  7. Crystallization process

    DOEpatents

    Adler, Robert J.; Brown, William R.; Auyang, Lun; Liu, Yin-Chang; Cook, W. Jeffrey

    1986-01-01

    An improved crystallization process is disclosed for separating a crystallizable material and an excluded material which is at least partially excluded from the solid phase of the crystallizable material obtained upon freezing a liquid phase of the materials. The solid phase is more dense than the liquid phase, and it is separated therefrom by relative movement with the formation of a packed bed of solid phase. The packed bed is continuously formed adjacent its lower end and passed from the liquid phase into a countercurrent flow of backwash liquid. The packed bed extends through the level of the backwash liquid to provide a drained bed of solid phase adjacent its upper end which is melted by a condensing vapor.

  8. Ribbon Crystals

    PubMed Central

    Bohr, Jakob; Markvorsen, Steen

    2013-01-01

    A repetitive crystal-like pattern is spontaneously formed upon the twisting of straight ribbons. The pattern is akin to a tessellation with isosceles triangles, and it can easily be demonstrated with ribbons cut from an overhead transparency. We give a general description of developable ribbons using a ruled procedure where ribbons are uniquely described by two generating functions. This construction defines a differentiable frame, the ribbon frame, which does not have singular points, whereby we avoid the shortcomings of the Frenet–Serret frame. The observed spontaneous pattern is modeled using planar triangles and cylindrical arcs, and the ribbon structure is shown to arise from a maximization of the end-to-end length of the ribbon, i.e. from an optimal use of ribbon length. The phenomenon is discussed in the perspectives of incompatible intrinsic geometries and of the emergence of long-range order. PMID:24098360

  9. Progress in unconventional crystallization of silicon

    NASA Astrophysics Data System (ADS)

    Sirtl, E.

    The development status of advanced crystallization methods applicable to the production of silicon photovoltaic cells is considered, with a view to their potential for industrial scaling and high material quality reproducibility. Emphasis is given to the factor of compatibility between refining and crystallization concepts. Economic improvements are reported for the Czochralski-pulling and vertical float-zoning bulk crystallization methods, and attention is given to material synthesis through bulk segregation, semiconductor ribbon growth through pulling and foil casting, and comparisons between the performance of ingot technology and sheet technology industrial processes for solar cell production.

  10. Liquid Crystal Devices.

    ERIC Educational Resources Information Center

    Bradshaw, Madeline J.

    1983-01-01

    The nature of liquid crystals and several important liquid crystal devices are described. Ideas for practical experiments to illustrate the properties of liquid crystals and their operation in devices are also described. (Author/JN)

  11. Liquid Crystal Inquiries.

    ERIC Educational Resources Information Center

    Marroum, Renata-Maria

    1996-01-01

    Discusses the properties and classification of liquid crystals. Presents a simple experiment that illustrates the structure of liquid crystals and the differences between the various phases liquid crystals can assume. (JRH)

  12. Comparison of crystal growth and thermoelectric properties of n-type Bi-Se-Te and p-type Bi-Sb-Te nanocrystalline thin films: Effects of homogeneous irradiation with an electron beam

    SciTech Connect

    Takashiri, Masayuki Imai, Kazuo; Uyama, Masato; Nishi, Yoshitake; Hagino, Harutoshi; Miyazaki, Koji; Tanaka, Saburo

    2014-06-07

    The effects of homogenous electron beam (EB) irradiation on the crystal growth and thermoelectric properties of n-type Bi-Se-Te and p-type Bi-Sb-Te thin films were investigated. Both types of thin films were prepared by flash evaporation, after which homogeneous EB irradiation was performed at an acceleration voltage of 0.17 MeV. For the n-type thin films, nanodots with a diameter of less than 10 nm were observed on the surface of rice-like nanostructures, and crystallization and crystal orientation were improved by EB irradiation. The resulting enhancement of mobility led to increased electrical conductivity and thermoelectric power factor for the n-type thin films. In contrast, the crystallization and crystal orientation of the p-type thin films were not influenced by EB irradiation. The carrier concentration increased and mobility decreased with increased EB irradiation dose, possibly because of the generation of defects. As a result, the thermoelectric power factor of p-type thin films was not improved by EB irradiation. The different crystallization behavior of the n-type and p-type thin films is attributed to atomic rearrangement during EB irradiation. Selenium in the n-type thin films is more likely to undergo atomic rearrangement than the other atoms present, so only the crystallinity of the n-type Bi-Se-Te thin films was enhanced.

  13. Using Inorganic Crystals To Grow Protein Crystals

    NASA Technical Reports Server (NTRS)

    Shlichta, Paul J.; Mcpherson, Alexander A.

    1989-01-01

    Solid materials serve as nucleating agents. Protein crystals induced by heterogeneous nucleation and in some cases by epitaxy to grow at lower supersaturations than needed for spontaneous nucleation. Heterogeneous nucleation makes possible to grow large, defect-free single crystals of protein more readily. Such protein crystals benefits research in biochemistry and pharmacology.

  14. The effects of microgravity on protein crystallization: evidence for concentration gradients around growing crystals

    NASA Astrophysics Data System (ADS)

    McPherson, Alexander; Malkin, Alexander J.; Kuznetsov, Yurii G.; Koszelak, Stan; Wells, Mark; Jenkins, Greg; Howard, Jeff; Lawson, Greg

    1999-01-01

    Atomic force microscopy (AFM) investigations have revealed that macromolecular crystals, during their growth, incorporate an extensive array of impurities. These vary from individual molecules to large particles, and microcrystals in the micron size range. AFM, along with X-ray topology, has further shown that the density of defects and faults in most macromolecular crystals is very high in comparison with conventional crystals. The high defect density is a consequence of the incorporation of impurities, misoriented nutrient molecules, and aggregates of molecules. High defect and impurity density, contributes to a deterioration of both the mechanical and the diffraction properties of crystals. In microgravity, access by impurities and aggregates to growing crystal surfaces is restricted due to altered fluid transport properties. We designed, and have now constructed an instrument, the observable protein crystal growth apparatus (OPCGA) that employs a fused optics, phase shift, Mach-Zehnder interferometer to analyze the fluid environment around growing crystals. Using this device, which will ultimately be employed on the international space station, we have, in thin cells on earth, succeeded in directly visualizing concentration gradients around growing protein crystals. This provides the first direct evidence that quasi-stable depletion zones formed around growing crystals in space may explain the improved quality of macromolecular crystals grown in microgravity. Further application of the interferometric technique will allow us to quantitatively describe the shapes, extent, and magnitudes of the concentration gradients and to evaluate their degree of stability.

  15. Diffraction properties of highly birefringent liquid-crystal composite gratings.

    PubMed

    Butler, J J; Malcuit, M S

    2000-03-15

    We have fabricated electrically switchable holographic gratings, using Polaroid Corporation's DMP-128 photopolymer filled with the nematic liquid crystal E7. It is shown that a coupled-wave theory that includes the effects of the birefringence of the liquid crystal must be used to explain the diffraction properties of these anisotropic volume gratings. Furthermore, a detailed comparison of theory and experiment provides information about the alignment of the liquid crystal within the polymer host. PMID:18059899

  16. Sonocatalytic degradation of azo fuchsine in the presence of the Co-doped and Cr-doped mixed crystal TiO2 powders and comparison of their sonocatalytic activities.

    PubMed

    Wang, Jun; Lv, Yanhui; Zhang, Zhaohong; Deng, Yingqiao; Zhang, Liquan; Liu, Bin; Xu, Rui; Zhang, Xiangdong

    2009-10-15

    In order to degrade some pollutants effectively under ultrasonic irradiation, the Co-doped and Cr-doped mixed crystal TiO(2) powders, with high sonocatalytic activity, were prepared as sonocatalyst. The Co-doped and Cr-doped mixed crystal TiO(2) powders as sonocatalyst were prepared through sol-gel and heat-treated methods from tetrabutylorthotitanate, and then were characterized by XRD and TG-DTA technologies. In order to compare and evaluate the sonocatalytic activity of the Co-doped and Cr-doped mixed crystal TiO(2) powders, the low power ultrasound was as an irradiation source and the azo fuchsine was chosen as a model compound to be degraded. The degradation process was investigated by UV-vis, TOC, ion chromatogram and HPLC techniques. The results indicated that the sonocatalytic activity of Cr-doped mixed crystal TiO(2) powder was higher than that of Co-doped and undoped mixed crystal TiO(2) powder during the sonocatalytic degradation of the azo fuchsine in aqueous solution. These results may be of great significance for driving sonocatalytic method to treat non- or low-transparent industrial wastewaters. PMID:19467773

  17. Mixed crystal organic scintillators

    DOEpatents

    Zaitseva, Natalia P; Carman, M Leslie; Glenn, Andrew M; Hamel, Sebastien; Hatarik, Robert; Payne, Stephen A; Stoeffl, Wolfgang

    2014-09-16

    A mixed organic crystal according to one embodiment includes a single mixed crystal having two compounds with different bandgap energies, the organic crystal having a physical property of exhibiting a signal response signature for neutrons from a radioactive source, wherein the signal response signature does not include a significantly-delayed luminescence characteristic of neutrons interacting with the organic crystal relative to a luminescence characteristic of gamma rays interacting with the organic crystal. According to one embodiment, an organic crystal includes bibenzyl and stilbene or a stilbene derivative, the organic crystal having a physical property of exhibiting a signal response signature for neutrons from a radioactive source.

  18. Liquid encapsulated crystal growth

    NASA Technical Reports Server (NTRS)

    Morrison, Andrew D. (Inventor)

    1989-01-01

    Low-defect crystals are grown in a closed ampoule under a layer of encapsulant. After crystal growth, the crystal is separated from the melt and moved into the layer of encapsulant and cooled to a first temperature at which crystal growth stops. The crystal is then moved into the inert gas ambient in the ampoule and further cooled. The crystal can be separated from the melt by decanting the melt into an adjacent reservoir or by rotating the ampoule to rotate the crystal into the encapsulant layer.

  19. Liquid encapsulated crystal growth

    NASA Technical Reports Server (NTRS)

    Morrison, Andrew D. (Inventor)

    1987-01-01

    Low-defect crystals are grown in a closed ampoule under a layer of encapsulant. After crystal growth, the crystal is separated from the melt and moved into the layer of encapsulant and cooled to a first temperature at which crystal growth stops. The crystal is then moved into the inert gas ambient in the ampoule and further cooled. The crystal can be separated from the melt by decanting the melt into and adjacent reservoir or by rotating the ampoule to rotate the crystal into the encapsulant layer.

  20. (PCG) Protein Crystal Growth Isocitrate Lysase

    NASA Technical Reports Server (NTRS)

    1993-01-01

    Comparison of Earth grown and Space grown Isocitrate Lysase crystals. Target enzyme for fungicides. A better understanding of this enzyme should lead to the discovery of more potent fungicides to treat serious crop diseases such as rice blast. It regulates the flow of metabolic intermediates required for cell growth. Principal Investigator was Charles Bugg.

  1. Investigation of the variations in the crystallization front shape during growth of gadolinium gallium and terbium gallium crystals by the Czochralski method

    SciTech Connect

    Budenkova, O. N. Vasiliev, M. G.; Yuferev, V. S.; Ivanov, I. A.; Bul'kanov, A. M.; Kalaev, V. V.

    2008-12-15

    Numerical investigation of the variations in the crystallization front shape during growth of gadolinium gallium and terbium gallium garnet crystals in the same thermal zone and comparison of the obtained results with the experimental data have been performed. It is shown that the difference in the behavior of the crystallization front during growth of the crystals is related to their different transparency in the IR region. In gadolinium gallium garnet crystals, which are transparent to thermal radiation, a crystallization front, strongly convex toward the melt, is formed in the growth stage, which extremely rapidly melts under forced convection. Numerical analysis of this process has been performed within the quasistationary and nonstationary models. At the same time, in terbium gallium garnet crystals, which are characterized by strong absorption of thermal radiation, the phase boundary shape changes fairly smoothly and with a small amplitude. In this case, as the crystal is pulled, the crystallization front tends to become convex toward the crystal bulk.

  2. Pressure cryocooling protein crystals

    DOEpatents

    Kim, Chae Un; Gruner, Sol M.

    2011-10-04

    Preparation of cryocooled protein crystal is provided by use of helium pressurizing and cryocooling to obtain cryocooled protein crystal allowing collection of high resolution data and by heavier noble gas (krypton or xenon) binding followed by helium pressurizing and cryocooling to obtain cryocooled protein crystal for collection of high resolution data and SAD phasing simultaneously. The helium pressurizing is carried out on crystal coated to prevent dehydration or on crystal grown in aqueous solution in a capillary.

  3. Containerless protein crystallization in floating drops: application to crystal growth monitoring under reduced nucleation conditions

    NASA Astrophysics Data System (ADS)

    Lorber, Bernard; Giegé, Richard

    1996-10-01

    A micromethod was developed for the batch crystallization of proteins under conditions were the solution has no contact with the container walls. Drops of crystallization solutions (5 to 100 μl) are placed at the interface between two layers of inert and non-miscible silicone fluids contained in square glass or plastic cuvettes. The densities of the fluids are either lower or higher than those of the major precipitating agents of macromolecules, including aqueous solutions containing salts, polyethylene glycols or alcohols. Several proteins and a spherical plant virus were crystallized in the temperature range 4°C-20°C using this set-up. A thermostated device was built for the dynamic control of the temperature of crystallization drops and the monitoring of crystal growth by video-microscopy. In all cases, the habit of the crystals grown in floating drops are identical to those of controls grown in sealed glass tubes without silicone fluid. The comparison of the number of crystals in drops kept under one layer of fluid and in floating drops of the same volume indicates that heterogeneous nucleation is minimized when protein crystallization is performed in floating drops. The advantages and limitations of this novel containerless crystallization method are discussed.

  4. Comparison of the effects of titania and tantalum oxide nucleating agents on the crystallization of Li sub 2 O sm bullet Al sub 2 O sub 3 sm bullet 6SiO sub 2 glasses

    SciTech Connect

    Hsu, J.Y.; Speyer, R.F. )

    1989-12-01

    This paper reports the crystallization mechanism in Li{sub 2}O-Al{sub 2}O{sub 3}-SiO{sub 2} (1:1:6) glasses investigated with TiO{sub 2} or Ta{sub 2}O{sub 5} as nucleation agents, by differential thermal analysis, x-ray diffractometry, and transmission electron microscopy. Phase separation occurred prior to crystallization in all of the glasses studied. Both TiO{sub 2} and Ta{sub 2}O{sub 5} additives promoted nucleation and crystal growth in the bulk glasses by causing the precipitation of crystalline precursor phases dispersed within phase-separated glass, which acted as heterogeneous nucleation sites for {beta}-quarts ({ital ss}) (solid solution) formation. Upon reheating glasses with Ta{sub 2}O{sub 5} s the nucleating agent, phase separation occurred, followed by LiTa{sub 3}O{sub 8} and Ta{sub 2}O{sub 5} nucleation and limited growth as the first-formed crystalline phases, and then crystallization of {beta}-quartz structured solid solution, which nucleated and grew from the LiTa{sub 3}O{sub 8}/Ta{sub 2}O{sub 5} crystallites.

  5. High carrier mobility in orientation-controlled large-grain (≥50 μm) Ge directly formed on flexible plastic by nucleation-controlled gold-induced-crystallization

    SciTech Connect

    Park, Jong-Hyeok; Kasahara, Kenji; Hamaya, Kohei; Miyao, Masanobu; Sadoh, Taizoh

    2014-06-23

    High-carrier-mobility semiconductors on flexible-plastic are essential to realize flexible electronics. For this purpose, electrical properties of orientation-controlled large-grain Ge crystals on flexible-plastic directly formed by nucleation-controlled gold-induced-crystallization (GIC) are examined, and compared with those obtained by aluminum-induced-crystallization (AIC). The Ge crystals show p-type conductions. Here, hole concentrations are 2.2 × 10{sup 17} and 5.8 × 10{sup 20} cm{sup −3} for GIC-Ge and AIC-Ge, respectively, which are explained on the basis of the solubility of Au and Al in Ge. Thanks to the low hole concentration, GIC-Ge shows high hole mobility (160 cm{sup 2} V{sup −1} s{sup −1}) compared with AIC-Ge (37 cm{sup 2} V{sup −1} s{sup −1}). These demonstrate significant advantage of GIC to realize high-performance flexible-electronics.

  6. Sigmoid kinetics of protein crystal nucleation

    NASA Astrophysics Data System (ADS)

    Nanev, Christo N.; Tonchev, Vesselin D.

    2015-10-01

    A non-linear differential equation expressing the new phase nucleation rate in the different steps of the process (non-stationary and stationary nucleation and in the plateau region) is derived from basic principles of the nucleation theory. It is shown that one and the same sigmoid (logistic) function describes both nucleation scenarios: the one according to the classical theory, and the other according to the modern two-stage mechanism of protein crystal formation. Comparison to experimental data on both insulin crystal nucleation kinetics and on bovine β-lactoglobulin crystallization indicates a good agreement with the sigmoidal prediction. Experimental data for electrochemical nucleation and glass crystallization obey the same sigmoid time dependence, and suggest universality of this nucleation kinetics law.

  7. Crystal structures of MBP fusion proteins.

    PubMed

    Waugh, David S

    2016-03-01

    Although chaperone-assisted protein crystallization remains a comparatively rare undertaking, the number of crystal structures of polypeptides fused to maltose-binding protein (MBP) that have been deposited in the Protein Data Bank (PDB) has grown dramatically during the past decade. Altogether, 102 fusion protein structures were detected by Basic Local Alignment Search Tool (BLAST) analysis. Collectively, these structures comprise a range of sizes, space groups, and resolutions that are typical of the PDB as a whole. While most of these MBP fusion proteins were equipped with short inter-domain linkers to increase their rigidity, fusion proteins with long linkers have also been crystallized. In some cases, surface entropy reduction mutations in MBP appear to have facilitated the formation of crystals. A comparison of the structures of fused and unfused proteins, where both are available, reveals that MBP-mediated structural distortions are very rare. PMID:26682969

  8. Pomegranate peel attenuates aluminum-induced hepatorenal toxicity.

    PubMed

    Abdel Moneim, Ahmed E; Othman, Mohamed S; Mohmoud, Sahar M; El-Deib, Kamal M

    2013-10-01

    The present study was undertaken to determine the potential role of methanolic extract of pomegranate peel (MEPP) in modulating aluminum chloride (AlCl3) induced hepatorenal toxicity in female rats. The effect of MEPP (200 mg/kg bwt) on AlCl3 (34 mg/kg bwt) induced hepatorenal toxicity, accumulation of aluminum (Al), hepatorenal functions and oxidant/antioxidant status of liver and kidney were determined. The changes of liver and kidney structures were investigated with hematoxyline and eosin, in addition, the anti-apoptotic effect of MEPP was analyzed by immunohistochemistry. The present study showed an indication of carcinogenicity in the AlCl3 treated group represented by an increase in tumor necrosis factor-α and angiogenin and inflammation by inducing an increase in prostaglandin E2 and F2α. MEPP protected liver and kidney through reduce the Al accumulation, stimulated antioxidant activities and elevated the anti-apoptotic protein namely Bcl-2. Therefore, these results indicated that the methanolic extract of pomegranate peel has beneficial influences and could be able to inhibit Al-induced oxidative stress and histopathological alternations in liver and kidney of female rats, and these effects may be related to anti-apoptotic and antioxidant activities. PMID:23837566

  9. Aluminum induces cross-resistance of potato to Phytophthora infestans.

    PubMed

    Arasimowicz-Jelonek, Magdalena; Floryszak-Wieczorek, Jolanta; Drzewiecka, Kinga; Chmielowska-Bąk, Jagna; Abramowski, Dariusz; Izbiańska, Karolina

    2014-03-01

    The phenomenon of cross-resistance allows plants to acquire resistance to a broad range of stresses after previous exposure to one specific factor. Although this stress-response relationship has been known for decades, the sequence of events that underpin cross-resistance remains unknown. Our experiments revealed that susceptible potato (Solanum tuberosum L. cv. Bintje) undergoing aluminum (Al) stress at the root level showed enhanced defense responses correlated with reduced disease symptoms after leaf inoculation with Phytophthora infestans. The protection capacity of Al to subsequent stress was associated with the local accumulation of H2O2 in roots and systemic activation of salicylic acid (SA) and nitric oxide (NO) dependent pathways. The most crucial Al-mediated changes involved coding of NO message in an enhanced S-nitrosothiol formation in leaves tuned with an abundant SNOs accumulation in the main vein of leaves. Al-induced distal NO generation was correlated with the overexpression of PR-2 and PR-3 at both mRNA and protein activity levels. In turn, after contact with a pathogen we observed early up-regulation of SA-mediated defense genes, e.g. PR1, PR-2, PR-3 and PAL, and subsequent disease limitation. Taken together Al exposure induced distal changes in the biochemical stress imprint, facilitating more effective responses to a subsequent pathogen attack. PMID:24346311

  10. CRYSTAL COLLIMATION AT RHIC.

    SciTech Connect

    FLILLER,III, R.P.; DREES,A.; GASSNER,D.; HAMMONS,L.; MCINTYRE,G.; PEGGS,S.; TRBOJEVIC,D.; BIRYUKOV,V.; CHESNKOV,Y.; TEREKHOV,V.

    2002-06-02

    For the year 2001 run, a bent crystal was installed in the yellow ring of the Relativistic Heavy Ion Collider (RHIC). The crystal forms the first stage of a two stage collimation system. By aligning the crystal to the beam, halo particles are channeled through the crystal and deflected into a copper scraper. The purpose is to reduce beam halo with greater efficiency than with a scraper alone. In this paper we present the first results from the use of the crystal collimator. We compare the crystal performance under various conditions, such as different particle species, and beta functions.

  11. CRYSTALLIZATION IN MULTICOMPONENT GLASSES

    SciTech Connect

    KRUGER AA; HRMA PR

    2009-10-08

    In glass processing situations involving glass crystallization, various crystalline forms nucleate, grow, and dissolve, typically in a nonuniform temperature field of molten glass subjected to convection. Nuclear waste glasses are remarkable examples of multicomponent vitrified mixtures involving partial crystallization. In the glass melter, crystals form and dissolve during batch-to-glass conversion, melter processing, and product cooling. Crystals often agglomerate and sink, and they may settle at the melter bottom. Within the body of cooling glass, multiple phases crystallize in a non-uniform time-dependent temperature field. Self-organizing periodic distribution (the Liesegnang effect) is common. Various crystallization phenomena that occur in glass making are reviewed.

  12. Comparison of the MicroScan, VITEK 2, and Crystal GP with 16S rRNA sequencing and MicroSeq 500 v2.0 analysis for coagulase-negative Staphylococci

    PubMed Central

    Kim, Miyoung; Heo, Se Ran; Choi, Soon Hee; Kwon, Hyelin; Park, Jeong Su; Seong, Moon-Woo; Lee, Do-Hoon; Park, Kyoung Un; Song, Junghan; Kim, Eui-Chong

    2008-01-01

    Background Three phenotypic identification systems (MicroScan, VITEK 2, and Crystal GP) were evaluated for their accuracy to identify coagulase-negative staphylococci (CNS). A total of 120 clinical isolates confirmed to be CNS via 16S rRNA sequencing and analysis with the MicroSeq 500 v2.0 database were assessed. Results The MicroScan, VITEK 2, and Crystal GP systems correctly identified 82.5%, 87.5%, and 67.5% of the isolates, respectively. Misidentification was the main problem in MicroScan (10.8%) and Crystal GP (23.3%) systems, whereas the main problem of VITEK 2 was low-level discrimination (7.5%). Conclusion None of the 3 phenotypic systems tested could accurately and reliably identify CNS at the species level. Further verifications such as biochemical testing or 16S rRNA sequencing together with analysis using a comparable database might be helpful in this regard. PMID:19105808

  13. Growth of dopamine crystals

    NASA Astrophysics Data System (ADS)

    Patil, Vidya; Patki, Mugdha

    2016-05-01

    Many nonlinear optical (NLO) crystals have been identified as potential candidates in optical and electro-optical devices. Use of NLO organic crystals is expected in photonic applications. Hence organic nonlinear optical materials have been intensely investigated due to their potentially high nonlinearities, and rapid response in electro-optic effect compared to inorganic NLO materials. There are many methods to grow organic crystals such as vapor growth method, melt growth method and solution growth method. Out of these methods, solution growth method is useful in providing constraint free crystal. Single crystals of Dopamine have been grown by evaporating the solvents from aqueous solution. Crystals obtained were of the size of orders of mm. The crystal structure of dopamine was determined using XRD technique. Images of crystals were obtained using FEG SEM Quanta Series under high vacuum and low KV.

  14. Apparatus for growing crystals

    NASA Technical Reports Server (NTRS)

    Jasinski, Thomas J. (Inventor); Witt, August F. (Inventor)

    1986-01-01

    An improved apparatus and method for growing crystals from a melt employing a heat pipe, consisting of one or more sections, each section serving to control temperature and thermal gradients in the crystal as it forms inside the pipe.

  15. Imatinib (Gleevec@) conformations observed in single crystals, protein-Imatinib co-crystals and molecular dynamics: Implications for drug selectivity

    NASA Astrophysics Data System (ADS)

    Golzarroshan, B.; Siddegowda, M. S.; Li, Hong qi; Yathirajan, H. S.; Narayana, B.; Rathore, R. S.

    2012-06-01

    Structure and dynamics of the Leukemia drug, Imatinib, were examined using X-ray crystallography and molecular dynamics studies. Comparison of conformations observed in single crystals with several reported co-crystals of protein-drug complexes suggests existence of two conserved conformations of Imatinib, extended and compact (or folded), corresponding to two binding modes of interaction with the receptor. Furthermore, these conformations are conserved throughout a dynamics simulation. The present study attempts to draw a parallel on conformations and binding patterns of interactions, obtained from small-molecule single-crystal and macromolecule co-crystal studies, and provides structural insights for understanding the high selectivity of this drug molecule.

  16. Crystallization from Gels

    NASA Astrophysics Data System (ADS)

    Narayana Kalkura, S.; Natarajan, Subramanian

    Among the various crystallization techniques, crystallization in gels has found wide applications in the fields of biomineralization and macromolecular crystallization in addition to crystallizing materials having nonlinear optical, ferroelectric, ferromagnetic, and other properties. Furthermore, by using this method it is possible to grow single crystals with very high perfection that are difficult to grow by other techniques. The gel method of crystallization provides an ideal technique to study crystal deposition diseases, which could lead to better understanding of their etiology. This chapter focuses on crystallization in gels of compounds that are responsible for crystal deposition diseases. The introduction is followed by a description of the various gels used, the mechanism of gelling, and the fascinating phenomenon of Liesegang ring formation, along with various gel growth techniques. The importance and scope of study on crystal deposition diseases and the need for crystal growth experiments using gel media are stressed. The various crystal deposition diseases, viz. (1) urolithiasis, (2) gout or arthritis, (3) cholelithiasis and atherosclerosis, and (4) pancreatitis and details regarding the constituents of the crystal deposits responsible for the pathological mineralization are discussed. Brief accounts of the theories of the formation of urinary stones and gallstones and the role of trace elements in urinary stone formation are also given. The crystallization in gels of (1) the urinary stone constituents, viz. calcium oxalate, calcium phosphates, uric acid, cystine, etc., (2) the constituents of the gallstones, viz. cholesterol, calcium carbonate, etc., (3) the major constituent of the pancreatic calculi, viz., calcium carbonate, and (4) cholic acid, a steroidal hormone are presented. The effect of various organic and inorganic ions, trace elements, and extracts from cereals, herbs, and fruits on the crystallization of major urinary stone and gallstone

  17. Apparatus for mounting crystal

    DOEpatents

    Longeway, Paul A.

    1985-01-01

    A thickness monitor useful in deposition or etching reactor systems comprising a crystal-controlled oscillator in which the crystal is deposited or etched to change the frequency of the oscillator. The crystal rests within a thermally conductive metallic housing and arranged to be temperature controlled. Electrode contacts are made to the surface primarily by gravity force such that the crystal is substantially free of stress otherwise induced by high temperature.

  18. Protein Crystal Based Nanomaterials

    NASA Technical Reports Server (NTRS)

    Bell, Jeffrey A.; VanRoey, Patrick

    2001-01-01

    This is the final report on a NASA Grant. It concerns a description of work done, which includes: (1) Protein crystals cross-linked to form fibers; (2) Engineering of protein to favor crystallization; (3) Better knowledge-based potentials for protein-protein contacts; (4) Simulation of protein crystallization.

  19. Artistic Crystal Creations

    ERIC Educational Resources Information Center

    Lange, Catherine

    2008-01-01

    In this inquiry-based, integrative art and science activity, Grade 5-8 students use multicolored Epsom salt (magnesium sulfate) crystallizing solutions to reveal beautiful, cylindrical, 3-dimensional, needle-shaped structures. Through observations of the crystal art, students analyze factors that contribute to crystal size and formation, compare…

  20. Total immersion crystal growth

    NASA Technical Reports Server (NTRS)

    Morrison, Andrew D. (Inventor)

    1987-01-01

    Crystals of wide band gap materials are produced by positioning a holder receiving a seed crystal at the interface between a body of molten wide band gap material and an overlying layer of temperature-controlled, encapsulating liquid. The temperature of the layer decreases from the crystallization temperature of the crystal at the interface with the melt to a substantially lower temperature at which formation of crystal defects does not occur, suitably a temperature of 200 to 600 C. After initiation of crystal growth, the leading edge of the crystal is pulled through the layer until the leading edge of the crystal enters the ambient gas headspace which may also be temperature controlled. The length of the column of liquid encapsulant may exceed the length of the crystal such that the leading edge and trailing edge of the crystal are both simultaneously with the column of the crystal. The crystal can be pulled vertically by means of a pulling-rotation assembly or horizontally by means of a low-angle withdrawal mechanism.

  1. Food Crystalization and Eggs

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Food Crystalization and Eggs Deana R. Jones, Ph.D. USDA Agricultural Research Service Egg Safety and Quality Research Unit Athens, Georgia, USA Deana.Jones@ars.usda.gov Sugar, salt, lactose, tartaric acid and ice are examples of constituents than can crystallize in foods. Crystallization in a foo...

  2. Stability of Detached Grown Germanium Single Crystals

    NASA Technical Reports Server (NTRS)

    Schweizer, M.; Volz, M. P.; Cobb, S. D.; Vujisic, L.; Szofran, F. R.; Rose, M. Franklin (Technical Monitor)

    2001-01-01

    Detachment of the melt meniscus from the crucible during semiconductor Bridgman growth experiments has been observed in recent years, especially under microgravity experiments. Under earth conditions, the hydrostatic pressure counteracts the mechanism, whereby it is more difficult to achieve detached Bridgman growth. Attempts to get stable detached growth under terrestrial conditions have been discussed in the literature and have been the subject of recent experiments in our own group. The advantage of crystals grown without wall contact is obvious: In general, they possess a higher crystal quality than conventional Bridgman grown crystals with wall contact. However, due to the interaction of different parameters such as the wetting behavior of the melt with the crucible, and the dependence of the growth angle with the shape of the melt meniscus, the mechanism leading to detachment is very complicated and not completely understood. We have grown several doped and undoped Germanium crystals with the detached Bridgman and the normal Bridgman growth technique. Pyrolytic boron nitride containers were used for all growth experiments. In the detached grown crystals the typical gap thickness between the pBN crucible and the crystal is in the range of 10 to 100 micrometers, which was determined by performing profilometer measurements. Etch pit density measurements were also performed and a comparison between detached and attached grown crystals will be given. An interesting feature was detected on the surface of a detached grown crystal. Strong surface striations with an average axial distance of 0.5 mm were observed around the whole circumference. The maximum fluctuation of the gap thickness is in the range of 5-10 micrometers. These variations of the detached gap along the crystal axis can be explained by a kind of stiction of the melt/crucible interface and thus by a variation of the meniscus shape. This phenomenon leading to the fluctuation of the gap thickness will be

  3. Stability of Detached Grown Germanium Single Crystals

    NASA Technical Reports Server (NTRS)

    Schweizer, M.; Volz, M. P.; Cobb, S. D.; Motakef, S.; Szofran, F. R.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Detachment of the melt meniscus from the crucible during semiconductor Bridgman growth experiments has been observed in recent years especially, under microgravity experiments. Under earth conditions, the hydrostatic pressure counteracts the mechanism, whereby it is more difficult to achieve detached Bridgman growth. Attempts to get stable detached growth under terrestrial conditions have been discussed in the literature and have been the subject of recent experiments in our own group. The advantage of crystals grown without wall contact is obvious: In general, they possess a higher crystal quality than conventional Bridgman grown crystals with wall contact. However, due to the interaction of different parameters such as the wetting behavior of the melt with the crucible, and the dependence of the growth angle with the shape of the melt meniscus, the mechanism leading to detachment is very complicated and not completely understood. We have grown several doped and undoped Germanium crystals with the detached Bridgman and the normal Bridgman growth technique. Pyrolytic boron nitride containers were used for all growth experiments. In the detached grown crystals the typical gap thickness between the pBN crucible and the crystal is in the range of 10 to 100 microns, which was determined by performing profilometer measurements. Etch pit density measurements were also performed and a comparison between detached and attached grown crystals will be given. An interesting feature was detected on the surface of a detached grown crystal. Strong surface striations with an average axial distance of 0.5mm were observed around the whole circumference. The maximum fluctuation of the gap thickness is in the range of 5-10 microns. These variations of the detached gap along the crystal axis can be explained by a kind of stiction of the melt/crucible interface and thus by a variation of the meniscus shape. This phenomenon leading to the fluctuation of the gap thickness will be

  4. Bent core liquid crystal elastomers

    SciTech Connect

    Verduzco, R.; DiMasi, E.; Luchette, P.; Ho Hong, S.; Harden, J.; Palffy-Muhoray, P.; Kilbey II, S.M.; Sprunt, S.; Gleeson, G.T. Jakli, A.

    2010-07-28

    Liquid crystal (LC) elastomers with bent-core side-groups incorporate the properties of bent-core liquid crystals in a flexible and self-supporting polymer network. Bent-core liquid crystal elastomers (BCEs) with uniform alignment were prepared by attaching a reactive bent-core LC to poly(hydrogenmethylsiloxane) and crosslinking with a divinyl crosslinker. Phase behavior studies indicate a nematic phase over a wide temperature range that approaches room temperature, and thermoelastic measurements show that these BCEs can reversibly change their length by more than a factor of two upon heating and cooling. Small-angle X-ray scattering studies reveal multiple, broad low-angle peaks consistent with short-range smectic C order of the bent-core side groups. A comparison of these patterns with predictions of a Landau model for short-range smectic C order shows that the length scale for smectic ordering in BCEs is similar to that seen in pure bent-core LCs. The combination of rubber elasticity and smectic ordering of the bent-core side groups suggests that BCEs may be promising materials for sensing, actuating, and other advanced applications.

  5. Tungsten carbide: Crystals by the ton

    NASA Astrophysics Data System (ADS)

    Smith, E. N.

    1988-06-01

    A comparison is made of the conventional process of making tungsten carbide by carburizing tungsten powder and the Macro Process wherein the tungsten carbide is formed directly from the ore concentrate by an exothermic reaction of ingredients causing a simultaneous reduction and carburization. Tons of tungsten monocarbide crystals are formed in a very rapid reaction. The process is unique in that it is self regulating and produces a tungsten carbide compound with the correct stoichiometry. The high purity with respect to oxygen and nitrogen is achieved because the reactions occur beneath the molten metal. The morphology and hardness of these crystals has been studied by various investigators and reported in the listed references.

  6. Protein crystallization with paper

    NASA Astrophysics Data System (ADS)

    Matsuoka, Miki; Kakinouchi, Keisuke; Adachi, Hiroaki; Maruyama, Mihoko; Sugiyama, Shigeru; Sano, Satoshi; Yoshikawa, Hiroshi Y.; Takahashi, Yoshinori; Yoshimura, Masashi; Matsumura, Hiroyoshi; Murakami, Satoshi; Inoue, Tsuyoshi; Mori, Yusuke; Takano, Kazufumi

    2016-05-01

    We developed a new protein crystallization method that incorporates paper. A small piece of paper, such as facial tissue or KimWipes, was added to a drop of protein solution in the traditional sitting drop vapor diffusion technique, and protein crystals grew by incorporating paper. By this method, we achieved the growth of protein crystals with reducing osmotic shock. Because the technique is very simple and the materials are easy to obtain, this method will come into wide use for protein crystallization. In the future, it could be applied to nanoliter-scale crystallization screening on a paper sheet such as in inkjet printing.

  7. Crystallography of icosahedral crystals

    NASA Astrophysics Data System (ADS)

    Bak, P.

    The crystallography of icosahedral crystals is constructed. The actual three-dimensional crystal is represented by a three-dimensional cut in a regular six-dimensional periodic crystal with symmetry described by a six-dimensional space group, and the positions of atoms correspond to an arrangement of hypersurface segments. The resulting crystal cannot in general be viewed as a space-filling arrangemment of a small number of different Penrose tiles. The intensities of Bragg spots are given directly as the intensities of Bragg spots of the six-dimensional crystal.

  8. Comparison of the crystal structures of methyl 4-bromo-2-(meth­oxy­meth­oxy)benzoate and 4-bromo-3-(meth­oxy­meth­oxy)benzoic acid

    PubMed Central

    Suchetan, P. A.; Suneetha, V.; Naveen, S.; Lokanath, N. K.; Krishna Murthy, P.

    2016-01-01

    The title compounds, C10H11BrO4, (I), and C9H9BrO4, (II), are derivatives of bromo–hy­droxy–benzoic acids. Compound (II) crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. In both (I) and (II), the O—CH2—O—CH3 side chain is not in its fully extended conformation; the O—C—O—C torsion angle is 67.3 (3) ° in (I), and −65.8 (3) and −74.1 (3)° in mol­ecules A and B, respectively, in compound (II). In the crystal of (I), mol­ecules are linked by C—H⋯O hydrogen bonds, forming C(5) chains along [010]. The chains are linked by short Br⋯O contacts [3.047 (2) Å], forming sheets parallel to the bc plane. The sheets are linked via C—H⋯π inter­actions, forming a three-dimensional architecture. In the crystal of (II), mol­ecules A and B are linked to form R 2 2(8) dimers via two strong O—H⋯O hydrogen bonds. These dimers are linked into ⋯A–B⋯A–B⋯A–B⋯ [C 2 2(15)] chains along [011] by C—H⋯O hydrogen bonds. The chains are linked by slipped parallel π–π inter­actions [inter-centroid distances = 3.6787 (18) and 3.8431 (17) Å], leading to the formation of slabs parallel to the bc plane. PMID:27375868

  9. Comparison among superconducting models for β″-ET 4[(H 3O)Fe(C 2O 4) 3]·C 6H 5Br single crystals by scanning tunnelling spectroscopy

    NASA Astrophysics Data System (ADS)

    Gambardella, A.; Di Capua, R.; Salluzzo, M.; Vaglio, R.; Affronte, M.; del Pennino, U.; Curreli, S.; Giménez-Saiz, C.; Gómez-García, C. J.; Coronado, E.

    2008-12-01

    Single crystals of the novel superconductor β″-(BEDT-TTF) 4[(H 3O)Fe(C 2O 4) 3]·C 6H 5Br charge-transfer salt were studied using a scanning tunnelling microscope. The measured samples have an onset critical temperature of about 4.0 K. Features often reported on similar compounds were observed in the tunnelling spectra at 1.4 K. STS spectra are compared with several models for the superconducting density of states. Our analysis evidences inhomogeneous superconductivity and indicates that the presence of a magnetic layer into the sample plays a role in determining the superconducting spectroscopic features.

  10. Welding Molecular Crystals.

    PubMed

    Adolf, Cyril R R; Ferlay, Sylvie; Kyritsakas, Nathalie; Hosseini, Mir Wais

    2015-12-16

    Both for fundamental and applied sciences, the design of complex molecular systems in the crystalline phase with strict control of order and periodicity at both microscopic and macroscopic levels is of prime importance for development of new solid-state materials and devices. The design and fabrication of complex crystalline systems as networks of crystals displaying task-specific properties is a step toward smart materials. Here we report on isostructural and almost isometric molecular crystals of different colors, their use for fabrication of core-shell crystals, and their welding by 3D epitaxial growth into networks of crystals as single-crystalline entities. Welding of crystals by self-assembly processes into macroscopic networks of crystals is a powerful strategy for the design of hierarchically organized periodic complex architectures composed of different subdomains displaying targeted characteristics. Crystal welding may be regarded as a first step toward the design of new hierarchically organized complex crystalline systems. PMID:26581391

  11. Photonic crystal light source

    DOEpatents

    Fleming, James G.; Lin, Shawn-Yu; Bur, James A.

    2004-07-27

    A light source is provided by a photonic crystal having an enhanced photonic density-of-states over a band of frequencies and wherein at least one of the dielectric materials of the photonic crystal has a complex dielectric constant, thereby producing enhanced light emission at the band of frequencies when the photonic crystal is heated. The dielectric material can be a metal, such as tungsten. The spectral properties of the light source can be easily tuned by modification of the photonic crystal structure and materials. The photonic crystal light source can be heated electrically or other heating means. The light source can further include additional photonic crystals that exhibit enhanced light emission at a different band of frequencies to provide for color mixing. The photonic crystal light source may have applications in optical telecommunications, information displays, energy conversion, sensors, and other optical applications.

  12. Protein Crystal Growth

    NASA Technical Reports Server (NTRS)

    2003-01-01

    In order to rapidly and efficiently grow crystals, tools were needed to automatically identify and analyze the growing process of protein crystals. To meet this need, Diversified Scientific, Inc. (DSI), with the support of a Small Business Innovation Research (SBIR) contract from NASA s Marshall Space Flight Center, developed CrystalScore(trademark), the first automated image acquisition, analysis, and archiving system designed specifically for the macromolecular crystal growing community. It offers automated hardware control, image and data archiving, image processing, a searchable database, and surface plotting of experimental data. CrystalScore is currently being used by numerous pharmaceutical companies and academic and nonprofit research centers. DSI, located in Birmingham, Alabama, was awarded the patent Method for acquiring, storing, and analyzing crystal images on March 4, 2003. Another DSI product made possible by Marshall SBIR funding is VaporPro(trademark), a unique, comprehensive system that allows for the automated control of vapor diffusion for crystallization experiments.

  13. Crystallization of PTP Domains.

    PubMed

    Levy, Colin; Adams, James; Tabernero, Lydia

    2016-01-01

    Protein crystallography is the most powerful method to obtain atomic resolution information on the three-dimensional structure of proteins. An essential step towards determining the crystallographic structure of a protein is to produce good quality crystals from a concentrated sample of purified protein. These crystals are then used to obtain X-ray diffraction data necessary to determine the 3D structure by direct phasing or molecular replacement if the model of a homologous protein is available. Here, we describe the main approaches and techniques to obtain suitable crystals for X-ray diffraction. We include tools and guidance on how to evaluate and design the protein construct, how to prepare Se-methionine derivatized protein, how to assess the stability and quality of the sample, and how to crystallize and prepare crystals for diffraction experiments. While general strategies for protein crystallization are summarized, specific examples of the application of these strategies to the crystallization of PTP domains are discussed. PMID:27514806

  14. Crystallization Stages of the Bishop Tuff Magma Body Recorded in Crystal Textures in Pumice Clasts

    SciTech Connect

    Pamukcu, Ayla; Gualda, Guilherme A.R.; Anderson, Jr. , Alfred T.

    2012-07-25

    The Bishop Tuff is a giant silicic ignimbrite erupted at 0.76 Ma in eastern California, USA. Five pumice clasts from the late-erupted Bishop Tuff (Aeolian Buttes) were studied in an effort to better understand the pre- and syn-eruptive history of the Bishop magma body and place constraints on the timescales of its existence. This study complements and expands on a previous study that focused on early-erupted Bishop Tuff pumice clasts. Bulk densities of pumice clasts were measured using an immersion method, and phenocryst crystal contents were determined using a sieving and winnowing procedure. X-ray tomography was used to obtain qualitative and quantitative textural information, particularly crystal size distributions (CSDs). We have determined CSDs for crystals ranging in size from {approx}10 to {approx}1000 {micro}m for three groups of mineral phases: magnetite ({+-}ilmenite), pyroxene + biotite, quartz + feldspar. Similar to early-erupted pumice, late-erupted pumice bulk density and crystal contents are positively correlated, and comparison of crystal fraction vs size trends suggests that the proportion of large crystals is the primary control on crystallinity. Porosity is negatively correlated with crystal content, which is difficult to reconcile with closed-system crystallization. Magnetite and pyroxene + biotite size distributions are fractal in nature, often attributed to fragmentation; however, crystals are mostly whole and euhedral, such that an alternative mechanism is necessary to explain these distributions. Quartz + feldspar size distributions are kinked, with a shallow-sloped log-linear section describing large crystals (> 140 {micro}m) and a steep-sloped log-linear section describing small crystals (< 140 {micro}m). We interpret these two crystal populations as resulting from a shift in crystallization regime. We suggest that the shallow-sloped section describes a pre-eruptive quartz + feldspar growth-dominated regime, whereas the steep

  15. Macromolecular Crystallization in Microgravity

    NASA Technical Reports Server (NTRS)

    Snell, Edward H.; Helliwell, John R.

    2004-01-01

    The key concepts that attracted crystal growers, macromolecular or solid state, to microgravity research is that density difference fluid flows and sedimentation of the growing crystals are greatly reduced. Thus, defects and flaws in the crystals can be reduced, even eliminated, and crystal volume can be increased. Macromolecular crystallography differs from the field of crystalline semiconductors. For the latter, crystals are harnessed for their electrical behaviors. A crystal of a biological macromolecule is used instead for diffraction experiments (X-ray or neutron) to determine the three-dimensional structure of the macromolecule. The better the internal order of the crystal of a biological macromolecule then the more molecular structure detail that can be extracted. This structural information that enables an understanding of how the molecule functions. This knowledge is changing the biological and chemical sciences with major potential in understanding disease pathologies. Macromolecular structural crystallography in general is a remarkable field where physics, biology, chemistry, and mathematics meet to enable insight to the basic fundamentals of life. In this review, we examine the use of microgravity as an environment to grow macromolecular crystals. We describe the crystallization procedures used on the ground, how the resulting crystals are studied and the knowledge obtained from those crystals. We address the features desired in an ordered crystal and the techniques used to evaluate those features in detail. We then introduce the microgravity environment, the techniques to access that environment, and the theory and evidence behind the use of microgravity for crystallization experiments. We describe how ground-based laboratory techniques have been adapted to microgravity flights and look at some of the methods used to analyze the resulting data. Several case studies illustrate the physical crystal quality improvements and the macromolecular structural

  16. Crystallization of insulin and lysozyme under reduced convection condition in a large gradient magnetic field

    NASA Astrophysics Data System (ADS)

    Yin, D. C.; Wakayama, N. I.; Fujiwara, M.; Harata, K.; Xue, X. P.; Fu, Z. X.; Zhang, S. W.; Shang, P.; Tanimoto, Y.

    The crystallization of protein from solution is governed by the process of transport phenomenon Any reason affecting the process of solute transport will impose effects on the crystallization process thus further affects the crystal quality Recent advancement in superconducting magnet technology makes it possible to provide a low cost long-time durable low effective gravity environment for the control of convection which is similar to the environment in the space As an ideal means to damp natural convection in a non-conductive solution on the Earth it may find applications in the field of protein crystallization In this presentation the authors investigated the crystallization of orthorhombic lysozyme crystals tetragonal lysozyme crystals and insulin crystals in a large gradient magnetic field Three effective gravity levels were used milli-gravity around 0G normal gravity 1G and hypergravity 1 8G Comparisons of the crystal quality obtained inside and outside the magnetic field showed that both the magnetic field and the effective gravity could affect the crystal quality But the effect also depends on the crystal and protein type For lysozyme crystals in tetragonal form the magnetic field and effective gravity showed no obvious effect on the quality whereas for the crystals in orthorhombic form both the magnetic field and effective gravity improved the crystal quality For insulin crystal which is highly symmetrical magnetic field and effective gravity showed no strong effect on the crystal quality It is well known that

  17. Crystal growth and electronic phase diagram of 4 d -doped Na1 -δFe1 -xRhxAs in comparison to 3 d -dopedNa1 -δFe1 -xCoxAs

    NASA Astrophysics Data System (ADS)

    Steckel, Frank; Roslova, Maria; Beck, Robert; Morozov, Igor; Aswartham, Saicharan; Evtushinsky, Daniil; Blum, Christian G. F.; Abdel-Hafiez, Mahmoud; Bombor, Dirk; Maletz, Janek; Borisenko, Sergey; Shevelkov, Andrei V.; Wolter, Anja U. B.; Hess, Christian; Wurmehl, Sabine; Büchner, Bernd

    2015-05-01

    Single crystals of Na1 -δFe1 -xTxAs with T = Co, Rh have been grown using a self-flux technique. The crystals were thoroughly characterized by powder x-ray diffraction, magnetic susceptibility, and electronic transport with particular focus on the Rh-doped samples. Measurements of the specific heat and ARPES were conducted exemplarily for the optimally doped compositions. The spin-density wave transition (SDW) observed for samples with low Rh concentration (0 ≤x ≤0.013 ) is fully suppressed in the optimally doped sample. The superconducting transition temperature (Tc) is enhanced from 10 K in Na1 -δFeAs to 21 K in the optimally doped sample (x =0.019 ) of the Na1 -δFe1 -xRhxAs series and decreases for the overdoped compounds, revealing a typical shape for the superconducting part of the electronic phase diagram. Remarkably, the phase diagram is almost identical to that of Co-doped Na1 -δFeAs , suggesting a generic phase diagram for both dopants.

  18. Crystallization and crystal properties of squid rhodopsin

    SciTech Connect

    Murakami, Midori; Kitahara, Rei; Gotoh, Toshiaki; Kouyama, Tsutomu

    2007-06-01

    Truncated rhodopsin from the retina of the squid Todarodes pacificus was extracted and crystallized by the sitting-drop vapour-diffusion method. Hexagonal crystals grown in the presence of octylglucoside and ammonium sulfate diffracted to 2.8 Å resolution. Rhodopsin, a photoreceptor membrane protein in the retina, is a prototypical member of the G-protein-coupled receptor family. In this study, rhodopsin from the retina of the squid Todarodes pacificus was treated with V8 protease to remove the C-terminal extension. Truncated rhodopsin was selectively extracted from the microvillar membranes using alkyl glucoside in the presence of zinc ions and was then crystallized by the sitting-drop vapour-diffusion method. Of the various crystals obtained, hexagonal crystals grown in the presence of octylglucoside and ammonium sulfate diffracted to 2.8 Å resolution. The diffraction data suggested that the crystal belongs to space group P6{sub 2}, with unit-cell parameters a = b = 122.1, c = 158.6 Å. Preliminary crystallographic analysis, together with linear dichroism results, suggested that the rhodopsin dimers are packed in such a manner that their transmembrane helices are aligned nearly parallel to the c axis.

  19. Study of single crystals of metal solid solutions

    NASA Technical Reports Server (NTRS)

    Doty, J. P.; Reising, J. A.

    1973-01-01

    The growth of single crystals of relatively high melting point metals such as silver, copper, gold, and their alloys was investigated. The purpose was to develop background information necessary to support a space flight experiment and to generate ground based data for comparison. The ground based data, when compared to the data from space grown crystals, are intended to identify any effects which zero-gravity might have on the basic process of single crystal growth of these metals. The ultimate purposes of the complete investigation are to: (1) determine specific metals and alloys to be investigated; (2) grow single metal crystals in a terrestrial laboratory; (3) determine crystal characteristics, properties, and growth parameters that will be effected by zero-gravity; (4) evaluate terrestrially grown crystals; (5) grow single metal crystals in a space laboratory such as Skylab; (6) evaluate the space grown crystals; (7) compare for zero-gravity effects of crystal characteristics, properties, and parameters; and (8) make a recommendation as to production of these crystals as a routine space manufacturing proceses.

  20. Protein crystal growth

    NASA Technical Reports Server (NTRS)

    2001-01-01

    Atomic force microscopy uses laser technology to reveal a defect, a double-screw dislocation, on the surface of this crystal of canavalin, a major source of dietary protein for humans and domestic animals. When a crystal grows, attachment kinetics and transport kinetics are competing for control of the molecules. As a molecule gets close to the crystal surface, it has to attach properly for the crystal to be usable. NASA has funded investigators to look at those attachment kinetics from a theoretical standpoint and an experimental standpoint. Dr. Alex McPherson of the University of California, Irvine, is one of those investigators. He uses X-ray diffraction and atomic force microscopy in his laboratory to answer some of the many questions about how protein crystals grow. Atomic force microscopy provides a means of looking at how individual molecules are added to the surface of growing protein crystals. This helps McPherson understand the kinetics of protein crystal growth. McPherson asks, How fast do crystals grow? What are the forces involved? Investigators funded by NASA have clearly shown that such factors as the level of supersaturation and the rate of growth all affect the habit [characteristic arrangement of facets] of the crystal and the defects that occur in the crystal.

  1. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure. PMID:19950907

  2. Spontaneous Crystallization in Athermal Polymer Packings

    PubMed Central

    Karayiannis, Nikos Ch.; Foteinopoulou, Katerina; Laso, Manuel

    2013-01-01

    We review recent results from extensive simulations of the crystallization of athermal polymer packings. It is shown that above a certain packing density, and for sufficiently long simulations, all random assemblies of freely-jointed chains of tangent hard spheres of uniform size show a spontaneous transition into a crystalline phase. These polymer crystals adopt predominantly random hexagonal close packed morphologies. An analysis of the local environment around monomers based on the shape and size of the Voronoi polyhedra clearly shows that Voronoi cells become more spherical and more symmetric as the system transits to the ordered state. The change in the local environment leads to an increase in the monomer translational contribution to the entropy of the system, which acts as the driving force for the phase transition. A comparison of the crystallization of hard-sphere polymers and monomers highlights similarities and differences resulting from the constraints imposed by chain connectivity. PMID:23263666

  3. Crystallization of Macromolecules

    PubMed Central

    Friedmann, David; Messick, Troy; Marmorstein, Ronen

    2014-01-01

    X-ray crystallography has evolved into a very powerful tool to determine the three-dimensional structure of macromolecules and macromolecular complexes. The major bottleneck in structure determination by X-ray crystallography is the preparation of suitable crystalline samples. This unit outlines steps for the crystallization of a macromolecule, starting with a purified, homogeneous sample. The first protocols describe preparation of the macromolecular sample (i.e., proteins, nucleic acids, and macromolecular complexes). The preparation and assessment of crystallization trials is then described, along with a protocol for confirming whether the crystals obtained are composed of macromolecule as opposed to a crystallization reagent . Next, the optimization of crystallization conditions is presented. Finally, protocols that facilitate the growth of larger crystals through seeding are described. PMID:22045560

  4. Automated macromolecular crystallization screening

    DOEpatents

    Segelke, Brent W.; Rupp, Bernhard; Krupka, Heike I.

    2005-03-01

    An automated macromolecular crystallization screening system wherein a multiplicity of reagent mixes are produced. A multiplicity of analysis plates is produced utilizing the reagent mixes combined with a sample. The analysis plates are incubated to promote growth of crystals. Images of the crystals are made. The images are analyzed with regard to suitability of the crystals for analysis by x-ray crystallography. A design of reagent mixes is produced based upon the expected suitability of the crystals for analysis by x-ray crystallography. A second multiplicity of mixes of the reagent components is produced utilizing the design and a second multiplicity of reagent mixes is used for a second round of automated macromolecular crystallization screening. In one embodiment the multiplicity of reagent mixes are produced by a random selection of reagent components.

  5. Single Crystal Membranes

    NASA Technical Reports Server (NTRS)

    Stormont, R. W.; Morrison, A.

    1974-01-01

    Single crystal a- and c-axis tubes and ribbons of sodium beta-alumina and sodium magnesium beta-alumina were grown from sodium oxide rich melts. Additional experiments grew ribbon crystals containing sodium magnesium beta, beta double prime, beta triple prime, and beta quadruple prime. A high pressure crystal growth chamber, sodium oxide rich melts, and iridium for all surfaces in contact with the melt were combined with the edge-defined, film-fed growth technique to grow the single crystal beta-alumina tubes and ribbons. The crystals were characterized using metallographic and X-ray diffraction techniques, and wet chemical analysis was used to determine the sodium, magnesium, and aluminum content of the grown crystals.

  6. Function photonic crystals

    NASA Astrophysics Data System (ADS)

    Wu, Xiang-Yao; Zhang, Bai-Jun; Yang, Jing-Hai; Liu, Xiao-Jing; Ba, Nuo; Wu, Yi-Heng; Wang, Qing-Cai

    2011-07-01

    In this paper, we present a new kind of function photonic crystals (PCs), whose refractive index is a function of space position. Conventional PCs structure grows from two materials, A and B, with different dielectric constants εA and εB. Based on Fermat principle, we give the motion equations of light in one-dimensional, two-dimensional and three-dimensional function photonic crystals. For one-dimensional function photonic crystals, we give the dispersion relation, band gap structure and transmissivity, and compare them with conventional photonic crystals, and we find the following: (1) For the vertical and non-vertical incidence light of function photonic crystals, there are band gap structures, and for only the vertical incidence light, the conventional PCs have band gap structures. (2) By choosing various refractive index distribution functions n( z), we can obtain more wider or more narrower band gap structure than conventional photonic crystals.

  7. Antarctic stratospheric ice crystals

    SciTech Connect

    Goodman, J. ); Toon, O.B.; Pueschel, R.F.; Snetsinger, K.G. ) Verma, S. )

    1989-11-30

    Ice crystals were replicated over the Palmer Peninsula at approximately 72{degree}S on six occasions during the 1987 Airborne Antarctic Ozone Experiment. The sampling altitude was between 12.5 and 18.5 km (45-65 thousand ft pressure altitude) with the temperature between 190 and 201 K. The atmosphere was subsaturated with respect to ice in all cases. The collected crystals were predominantly solid and hollow columns. The largest crystals were sampled at lower altitudes where the potential temperature was below 400 K. While the crystals were larger than anticipated, their low concentration results in a total surface area that is less than one tenth of the total aerosol surface area. The large ice crystals may play an important role in the observed stratospheric dehydration processes through sedimentation. Evidence of scavenging of submicron particles further suggests that the ice crystals may be effective in the removal of stratospheric chemicals.

  8. Mercury iodide crystal growth

    NASA Technical Reports Server (NTRS)

    Cadoret, R.

    1982-01-01

    The purpose of the Mercury Iodide Crystal Growth (MICG) experiment is the growth of near-perfect single crystals of mercury Iodide (HgI2) in a microgravity environment which will decrease the convection effects on crystal growth. Evaporation and condensation are the only transformations involved in this experiment. To accomplish these objectives, a two-zone furnace will be used in which two sensors collect the temperature data (one in each zone).

  9. Metal-assisted and microwave accelerated-evaporative crystallization: Application to lysozyme protein

    NASA Astrophysics Data System (ADS)

    Mauge-Lewis, Kevin

    In response to the growing need for new crystallization techniques that afford for rapid processing times along with control over crystal size and distribution, the Aslan Research Group has recently demonstrated the use of Metal-Assisted and Microwave-Accelerated Evaporative Crystallization MA-MAEC technique in conjunction with metal nanoparticles and nanostructures for the crystallization of amino acids and organic small molecules. In this study, we have employed the newly developed MA-MAEC technique to the accelerated crystallization of chicken egg-white lysozyme on circular crystallization platforms in order to demonstrate the proof-of-principle application of the method for protein crystallization. The circular crystallization platforms are constructed in-house from poly (methyl methacrylate) (PMMA) and silver nanoparticle films (SNFs), indium tin oxide (ITO) and iron nano-columns. In this study, we prove the MA-MAEC method to be a more effective technique in the rapid crystallization of macromolecules in comparison to other conventional methods. Furthermore, we demonstrate the use of the novel iCrystal system, which incorporates the use of continuous, low wattage heating to facilitate the rapid crystallization of the lysozyme while still retaining excellent crystal quality. With the incorporation of the iCrystal system, we observe crystallization times that are even shorter than those produced by the MA-MAEC technique using a conventional microwave oven in addition to significantly improved crystal quality.

  10. Crystal Formation in Inflammation.

    PubMed

    Franklin, Bernardo S; Mangan, Matthew S; Latz, Eicke

    2016-05-20

    The formation and accumulation of crystalline material in tissues is a hallmark of many metabolic and inflammatory conditions. The discovery that the phase transition of physiologically soluble substances to their crystalline forms can be detected by the immune system and activate innate immune pathways has revolutionized our understanding of how crystals cause inflammation. It is now appreciated that crystals are part of the pathogenesis of numerous diseases, including gout, silicosis, asbestosis, and atherosclerosis. In this review we discuss current knowledge of the complex mechanisms of crystal formation in diseased tissues and their interplay with the nutrients, metabolites, and immune cells that account for crystal-induced inflammation. PMID:26772211

  11. Liquid Crystal Optofluidics

    SciTech Connect

    Vasdekis, Andreas E.; Cuennet, J. G.; Psaltis, D.

    2012-10-11

    By employing anisotropic fluids and namely liquid crystals, fluid flow becomes an additional degree of freedom in designing optofluidic devices. In this paper, we demonstrate optofluidic liquid crystal devices based on the direct flow of nematic liquid crystals in microfluidic channels. Contrary to previous reports, in the present embodiment we employ the effective phase delay acquired by light travelling through flowing liquid crystal, without analysing the polarisation state of the transmitted light. With this method, we demonstrate the variation in the diffraction pattern of an array of microfluidic channels acting as a grating. We also discuss our recent activities in integrating mechanical oscillators for on-chip peristaltic pumping.

  12. Tunable plasmonic crystal

    DOEpatents

    Dyer, Gregory Conrad; Shaner, Eric A.; Reno, John L.; Aizin, Gregory

    2015-08-11

    A tunable plasmonic crystal comprises several periods in a two-dimensional electron or hole gas plasmonic medium that is both extremely subwavelength (.about..lamda./100) and tunable through the application of voltages to metal electrodes. Tuning of the plasmonic crystal band edges can be realized in materials such as semiconductors and graphene to actively control the plasmonic crystal dispersion in the terahertz and infrared spectral regions. The tunable plasmonic crystal provides a useful degree of freedom for applications in slow light devices, voltage-tunable waveguides, filters, ultra-sensitive direct and heterodyne THz detectors, and THz oscillators.

  13. Phononic crystal devices

    DOEpatents

    El-Kady, Ihab F.; Olsson, Roy H.

    2012-01-10

    Phononic crystals that have the ability to modify and control the thermal black body phonon distribution and the phonon component of heat transport in a solid. In particular, the thermal conductivity and heat capacity can be modified by altering the phonon density of states in a phononic crystal. The present invention is directed to phononic crystal devices and materials such as radio frequency (RF) tags powered from ambient heat, dielectrics with extremely low thermal conductivity, thermoelectric materials with a higher ratio of electrical-to-thermal conductivity, materials with phononically engineered heat capacity, phononic crystal waveguides that enable accelerated cooling, and a variety of low temperature application devices.

  14. Heroin crystal nephropathy

    PubMed Central

    Bautista, Josef Edrik Keith; Merhi, Basma; Gregory, Oliver; Hu, Susie; Henriksen, Kammi; Gohh, Reginald

    2015-01-01

    In this paper we present an interesting case of acute kidney injury and severe metabolic alkalosis in a patient with a history of heavy heroin abuse. Urine microscopy showed numerous broomstick-like crystals. These crystals are also identified in light and electron microscopy. We hypothesize that heroin crystalizes in an alkaline pH, resulting in tubular obstruction and acute kidney injury. Management is mainly supportive as there is no known specific therapy for this condition. This paper highlights the utility of urine microscopy in diagnosing the etiology of acute kidney injury and proposes a novel disease called heroin crystal nephropathy. PMID:26034599

  15. Automation in biological crystallization

    PubMed Central

    Shaw Stewart, Patrick; Mueller-Dieckmann, Jochen

    2014-01-01

    Crystallization remains the bottleneck in the crystallographic process leading from a gene to a three-dimensional model of the encoded protein or RNA. Automation of the individual steps of a crystallization experiment, from the preparation of crystallization cocktails for initial or optimization screens to the imaging of the experiments, has been the response to address this issue. Today, large high-throughput crystallization facilities, many of them open to the general user community, are capable of setting up thousands of crystallization trials per day. It is thus possible to test multiple constructs of each target for their ability to form crystals on a production-line basis. This has improved success rates and made crystallization much more convenient. High-throughput crystallization, however, cannot relieve users of the task of producing samples of high quality. Moreover, the time gained from eliminating manual preparations must now be invested in the careful evaluation of the increased number of experiments. The latter requires a sophisticated data and laboratory information-management system. A review of the current state of automation at the individual steps of crystallization with specific attention to the automation of optimization is given. PMID:24915074

  16. Advanced Protein Crystallization Facility (APCF)

    NASA Technical Reports Server (NTRS)

    1998-01-01

    This section of the Life and Microgravity Spacelab (LMS) publication contains articles entitled: (1) Crystallization of EGFR-EGF; (2) Crystallization of Apocrustacyanin C1; (3) Crystallization and X-ray Analysis of 5S rRNA and the 5S rRNA Domain A; (4) Growth of Lysozyme Crystals at Low Nucleation Density; (5) Comparative Analysis of Aspartyl tRNA-synthetase and Thaumatin Crystals Grown on Earth and In Microgravity; (6) Lysosome Crystal Growth in the Advanced Protein Crystallization Facility Monitored via Mach-Zehnder Interferometry and CCD Video; (7) Analysis of Thaumatin Crystals Grown on Earth and in Microgravity; (8) Crystallization of the Nucleosome Core Particle; (9) Crystallization of Photosystem I; (10) Mechanism of Membrane Protein Crystal Growth: Bacteriorhodopsin-mixed Micelle Packing at the Consolution Boundary, Stabilized in Microgravity; (11) Crystallization in a Microgravity Environment of CcdB, a Protein Involved in the Control of Cell Death; and (12) Crystallization of Sulfolobus Solfataricus

  17. Model for Interpreting Surface Crystallization Using Quartz Crystal Microbalance: Theory and Experiments.

    PubMed

    Lapidot, Tomer; Sedransk Campbell, Kyra L; Heng, Jerry Y Y

    2016-05-01

    Surface crystallization of calcium sulfate was investigated using a dissipation crystal quartz microbalance (QCM-D) together with microscopy to understand the mechanical property changes occurring during the growth process. The use of optical microscopy and SEM revealed that needle-shaped crystals grow as clusters on the QCM sensor's surface, not in uniform layers. As crystallization growth progressed, QCM-D revealed inversions between negative and positive frequency shifts. This behavior, a function of the growth of crystals in clusters, is not adequately predicted by existing models. As such, a new mass-to-frequency conversion model is proposed herein to explain the observed frequency inversions. This model is derived from a lumped element approach with point-contact loading and Mason equivalent circuit theory. Critically, the physical phenomena occurring form the basis of the model, particularly addressing the three sources of impedance. When a crystal nucleates and grows, its inertial impedance is considered along with a Kelvin-Voigt link with a hydration layer. A comparison between the proposed model and experimental data, of both frequency and dissipation data for the first four harmonics, shows good agreement for the supersaturations (S = C/C*) of S = 3.75, S = 3.48, and S = 3.22. Additionally, significant improvements over existing models for the case of surface crystallization are observed. The proposed model was therefore able to explain that frequency inversions are caused by a shift from inertia-dominated to elastic-dominated impedance, occurring as a result of crystal growth. Using the nucleation induction time and nucleation rates, determined with imaging, an additional understanding of the crystals' mechanical properties (stiffness and dampening) was obtained. PMID:27077999

  18. Channeling through Bent Crystals

    SciTech Connect

    Mack, Stephanie; /Ottawa U. /SLAC

    2012-09-07

    Bent crystals have demonstrated potential for use in beam collimation. A process called channeling is when accelerated particle beams are trapped by the nuclear potentials in the atomic planes within a crystal lattice. If the crystal is bent then the particles can follow the bending angle of the crystal. There are several different effects that are observed when particles travel through a bent crystal including dechanneling, volume capture, volume reflection and channeling. With a crystal placed at the edge of a particle beam, part of the fringe of the beam can be deflected away towards a detector or beam dump, thus helping collimate the beam. There is currently FORTRAN code by Igor Yazynin that has been used to model the passage of particles through a bent crystal. Using this code, the effects mentioned were explored for beam energy that would be seen at the Facility for Advanced Accelerator Experimental Tests (FACET) at a range of crystal orientations with respect to the incoming beam. After propagating 5 meters in vacuum space past the crystal the channeled particles were observed to separate from most of the beam with some noise due to dechanneled particles. Progressively smaller bending radii, with corresponding shorter crystal lengths, were compared and it was seen that multiple scattering decreases with the length of the crystal therefore allowing for cleaner detection of the channeled particles. The input beam was then modified and only a portion of the beam sent through the crystal. With the majority of the beam not affected by the crystal, most particles were not deflected and after propagation the channeled particles were seen to be deflected approximately 5mm. After a portion of the beam travels through the crystal, the entire beam was then sent through a quadrupole magnet, which increased the separation of the channeled particles from the remainder of the beam to a distance of around 20mm. A different code, which was developed at SLAC, was used to

  19. Protein crystal growth

    NASA Technical Reports Server (NTRS)

    Bugg, Charles E.

    1993-01-01

    Proteins account for 50% or more of the dry weight of most living systems and play a crucial role in virtually all biological processes. Since the specific functions of essentially all biological molecules are determined by their three-dimensional structures, it is obvious that a detailed understanding of the structural makeup of a protein is essential to any systematic research pertaining to it. At the present time, protein crystallography has no substitute, it is the only technique available for elucidating the atomic arrangements within complicated biological molecules. Most macromolecules are extremely difficult to crystallize, and many otherwise exciting and promising projects have terminated at the crystal growth stage. There is a pressing need to better understand protein crystal growth, and to develop new techniques that can be used to enhance the size and quality of protein crystals. There are several aspects of microgravity that might be exploited to enhance protein crystal growth. The major factor that might be expected to alter crystal growth processes in space is the elimination of density-driven convective flow. Another factor that can be readily controlled in the absence of gravity is the sedimentation of growing crystal in a gravitational field. Another potential advantage of microgravity for protein crystal growth is the option of doing containerless crystal growth. One can readily understand why the microgravity environment established by Earth-orbiting vehicles is perceived to offer unique opportunities for the protein crystallographer. The near term objectives of the Protein Crystal Growth in a Microgravity Environment (PCG/ME) project is to continue to improve the techniques, procedures, and hardware systems used to grow protein crystals in Earth orbit.

  20. Fluorescent Applications to Crystallization

    NASA Technical Reports Server (NTRS)

    Pusey, Marc L.; Forsythe, Elizabeth; Achari, Aniruddha

    2006-01-01

    By covalently modifying a subpopulation, less than or equal to 1%, of a macromolecule with a fluorescent probe, the labeled material will add to a growing crystal as a microheterogeneous growth unit. Labeling procedures can be readily incorporated into the final stages of purification, and tests with model proteins have shown that labeling u to 5 percent of the protein molecules does not affect the X-ray data quality obtained . The presence of the trace fluorescent label gives a number of advantages. Since the label is covalently attached to the protein molecules, it "tracks" the protein s response to the crystallization conditions. The covalently attached probe will concentrate in the crystal relative to the solution, and under fluorescent illumination crystals show up as bright objects against a darker background. Non-protein structures, such as salt crystals, do not show up under fluorescent illumination. Crystals have the highest protein concentration and are readily observed against less bright precipitated phases, which under white light illumination may obscure the crystals. Automated image analysis to find crystals should be greatly facilitated, without having to first define crystallization drop boundaries as the protein or protein structures is all that shows up. Fluorescence intensity is a faster search parameter, whether visually or by automated methods, than looking for crystalline features. Preliminary tests, using model proteins, indicates that we can use high fluorescence intensity regions, in the absence of clear crystalline features or "hits", as a means for determining potential lead conditions. A working hypothesis is that more rapid amorphous precipitation kinetics may overwhelm and trap more slowly formed ordered assemblies, which subsequently show up as regions of brighter fluorescence intensity. Experiments are now being carried out to test this approach using a wider range, of proteins. The trace fluorescently labeled crystals will also

  1. Photonic crystal waveguide created by selective infiltration

    NASA Astrophysics Data System (ADS)

    Casas Bedoya, A.; Domachuk, P.; Grillet, C.; Monat, C.; Mägi, E. C.; Li, E.; Eggleton, B. J.

    2012-06-01

    The marriage of photonics and microfluidics ("optofluidics") uses the inherent mobility of fluids to reversibly tune photonic structures beyond traditional fabrication methods by infiltrating voids in said structures. Photonic crystals (PhCs) strongly control light on the wavelength scale and are well suited to optofluidic tuning because their periodic airhole microstructure is a natural candidate for housing liquids. The infiltration of a single row of holes in the PhC matrix modifies the effective refractive index allowing optical modes to be guided by the PhC bandgap. In this work we present the first experimental demonstration of a reconfigurable single mode W1 photonic crystal defect waveguide created by selective liquid infiltration. We modified a hexagonal silicon planar photonic crystal membrane by selectively filling a single row of air holes with ~300nm resolution, using high refractive index ionic liquid. The modification creates optical confinement in the infiltrated region and allows propagation of a single optical waveguide mode. We describe the challenges arising from the infiltration process and the liquid/solid surface interaction in the photonic crystal. We include a detailed comparison between analytic and numerical modeling and experimental results, and introduce a new approach to create an offset photonic crystal cavity by varying the nature of the selective infiltration process.

  2. Electronic structures of organometallic complexes of f elements LXXXIII: First comparison of experimental and calculated (on the basis of density functional theory) polarized Raman spectra of an oriented organometallic single crystal: Tris(pentamethylcyclopentadienyl)lanthanum

    NASA Astrophysics Data System (ADS)

    Amberger, Hanns-Dieter; Reddmann, Hauke; Mueller, Thomas J.; Evans, William J.

    2014-10-01

    The polarized Raman spectra of an oriented La(η5-C5Me5)3 (1) single crystal (where the principal axes of the two molecules per unit cell are uniformly oriented) as well as the mid (ca. 90 K) and far infrared spectra of pellets have been recorded. Applying the selection rules of C3h symmetry to the spectra obtained, the irreducible representations (irreps) of numerous lines/bands of intra-ligand character were derived. In the range <400 cm-1, where 28 Raman-allowed lines and 20 FIR-allowed bands of both skeletal and intra-ligand character are expected, only few assignments based on symmetry considerations were possible. In order to increase the number of identifications, model calculations on the basis of density functional theory (DFT) were performed. In the intra-ligand range >400 cm-1, the obtained results agree well with the experimental findings. Because of the strong mixing at lower wavenumbers, even the separation of calculated skeletal and intra-ligand modes and the identification of the former was only successful by comparing the calculated FIR and averaged Raman spectra of compound 1 with those of La(η5-C5Me4H)3 (2). Making use of both the calculated frequencies of normal modes and their polarizability tensors, the polarized Raman spectra of an oriented single crystal of 1 in the range <400 cm-1 were calculated and compared to the experimental ones. Because of an overestimation of the mixing of normal vibrations of A"; symmetry, the experimental intensities of the lines of the symmetric stretch ν1(A";) were not reproduced by the calculation for compound 1 but by that for Sm(η5-C5Me5)3 (3). Skeletal and intra-ligand modes were separated and designated. Neglecting νC-H modes, the DFT calculation for 1 achieved an r.m.s. deviation of 17.9 cm-1 for 72 assignments.

  3. Electronic structures of organometallic complexes of f elements LXXXIII: First comparison of experimental and calculated (on the basis of density functional theory) polarized Raman spectra of an oriented organometallic single crystal: Tris(pentamethylcyclopentadienyl)lanthanum.

    PubMed

    Amberger, Hanns-Dieter; Reddmann, Hauke; Mueller, Thomas J; Evans, William J

    2014-10-15

    The polarized Raman spectra of an oriented La(η(5)-C5Me5)3 (1) single crystal (where the principal axes of the two molecules per unit cell are uniformly oriented) as well as the mid (ca. 90K) and far infrared spectra of pellets have been recorded. Applying the selection rules of C3h symmetry to the spectra obtained, the irreducible representations (irreps) of numerous lines/bands of intra-ligand character were derived. In the range <400cm(-1), where 28 Raman-allowed lines and 20 FIR-allowed bands of both skeletal and intra-ligand character are expected, only few assignments based on symmetry considerations were possible. In order to increase the number of identifications, model calculations on the basis of density functional theory (DFT) were performed. In the intra-ligand range >400cm(-1), the obtained results agree well with the experimental findings. Because of the strong mixing at lower wavenumbers, even the separation of calculated skeletal and intra-ligand modes and the identification of the former was only successful by comparing the calculated FIR and averaged Raman spectra of compound 1 with those of La(η(5)-C5Me4H)3 (2). Making use of both the calculated frequencies of normal modes and their polarizability tensors, the polarized Raman spectra of an oriented single crystal of 1 in the range <400cm(-1) were calculated and compared to the experimental ones. Because of an overestimation of the mixing of normal vibrations of A' symmetry, the experimental intensities of the lines of the symmetric stretch ν1(A') were not reproduced by the calculation for compound 1 but by that for Sm(η(5)-C5Me5)3 (3). Skeletal and intra-ligand modes were separated and designated. Neglecting νC-H modes, the DFT calculation for 1 achieved an r.m.s. deviation of 17.9cm(-1) for 72 assignments. PMID:24845734

  4. Crystal structure of levomepromazine maleate.

    PubMed

    Gál, Gyula Tamás; May, Nóra Veronika; Bombicz, Petra

    2016-05-01

    The asymmetric unit of the title salt, C19H25N2OS(+)·C4H3O4 (-) [systematic name: (S)-3-(2-meth-oxy-pheno-thia-zin-10-yl)-N,N,2-tri-methyl-propanaminium hydrogen maleate], comprises two (S)-levomepromazine cations and two hydrogen maleate anions. The conformations of the two cations are similar. The major difference relates to the orientation of the meth-oxy substituent at the pheno-thia-zine ring system. The crystal components form a three-dimensional supra-molecular network via N-H⋯O, C-H⋯O and C-H⋯π inter-actions. A comparison of the conformations of the levomepromazine cations with those of the neutral mol-ecule and similar protonated mol-ecules reveals significant conformational flexibility of the pheno-thia-zine ring system and the substituent at the pheno-thia-zine N atom. PMID:27308001

  5. Crystals for stellar spectrometers

    NASA Technical Reports Server (NTRS)

    Alexandropoulos, N. G.; Cohen, G. G.

    1974-01-01

    Crystal evaluation as it applies to instrumentation employed in X-ray astronomy is reviewed, and some solutions are offered to problems that are commonly encountered. A general approach for selecting the most appropriate crystals for a given problem is also suggested. The energy dependence of the diffraction properties of (002) PET, (111) Ge, (101) ADP, (101) KAP, and (001) RAP are reported.

  6. Demonstration of Crystal Structure.

    ERIC Educational Resources Information Center

    Neville, Joseph P.

    1985-01-01

    Describes an experiment where equal parts of copper and aluminum are heated then cooled to show extremely large crystals. Suggestions are given for changing the orientation of crystals by varying cooling rates. Students are more receptive to concepts of microstructure after seeing this experiment. (DH)

  7. Crystal growth and crystallography

    NASA Technical Reports Server (NTRS)

    Chernov, A. A.

    1998-01-01

    Selected topics that may be of interest for both crystal-structure and crystal-growth communities are overviewed. The growth of protein crystals, along with that of some other compounds, is one of the topics, and recent insights into related phenomena are considered as examples of applications of general principles. The relationship between crystal growth shape and structure is reviewed and an attempt to introduce semiquantitative characterization of binding for proteins is made. The concept of kinks for complex structures is briefly discussed. Even at sufficiently low supersaturations, the fluctuation of steps may not be sufficient to implement the Gibbs-Thomson law if the kink density is low enough. Subsurface ordering of liquids and growth of rough interfaces from melts is discussed. Crystals growing in microgravity from solution should be more perfect if they preferentially trap stress-inducing impurities, thus creating an impurity-depleted zone around themselves. Evidently, such a zone is developed only around the crystals growing in the absence of convection. Under terrestrial conditions, the self-purified depleted zone is destroyed by convection, the crystal traps more impurity and grows stressed. The stress relief causes mosaicity. In systems containing stress-inducing but poorly trapped impurities, the crystals grown in the absence of convection should be worse than those of their terrestrial counterparts.

  8. Walkout in Crystal City

    ERIC Educational Resources Information Center

    Barrios, Greg

    2009-01-01

    When students take action, they create change that extends far beyond the classroom. In this article, the author, who was a former teacher from Crystal City, Texas, remembers the student walkout that helped launch the Latino civil rights movement 40 years ago. The Crystal City student walkout remains a high point in the history of student activism…

  9. Crystal Shape Bingo.

    ERIC Educational Resources Information Center

    Rule, Audrey C.

    This document describes a game that provides students with practice in recognizing three dimensional crystal shapes and planar geometric shapes of crystal faces. It contains information on the objective of the game, game preparation, and rules for playing. Play cards are included (four to a page). (ASK)

  10. Evolution of molecular crystal optical phonons near structural phase transitions

    NASA Astrophysics Data System (ADS)

    Michki, Nigel; Niessen, Katherine; Xu, Mengyang; Markelz, Andrea

    Molecular crystals are increasingly important photonic and electronic materials. For example organic semiconductors are lightweight compared to inorganic semiconductors and have inexpensive scale up processing with roll to roll printing. However their implementation is limited by their environmental sensitivity, in part arising from the weak intermolecular interactions of the crystal. These weak interactions result in optical phonons in the terahertz frequency range. We examine the evolution of intermolecular interactions near structural phase transitions by measuring the optical phonons as a function of temperature and crystal orientation using terahertz time-domain spectroscopy. The measured orientation dependence of the resonances provides an additional constraint for comparison of the observed spectra with the density functional calculations, enabling us to follow specific phonon modes. We observe crystal reorganization near 350 K for oxalic acid as it transforms from dihydrate to anhydrous form. We also report the first THz spectra for the molecular crystal fructose through its melting point.