scholarly journals Ultrafast structural dynamics of the orthorhombic distortion in the Fe-pnictide parent compound BaFe2As2

2016 ◽  
Vol 3 (2) ◽  
pp. 023611 ◽  
Author(s):  
L. Rettig ◽  
S. O. Mariager ◽  
A. Ferrer ◽  
S. Grübel ◽  
J. A. Johnson ◽  
...  
Keyword(s):  
Structural Dynamics ◽  
Parent Compound ◽  
Orthorhombic Distortion

Lattice parameters and orthorhombic distortion of CaMnO3

2010 ◽  
Vol 25 (1) ◽  
pp. 46-59 ◽  
Author(s):  
Wojciech Paszkowicz ◽  
Jarosław Piętosa ◽  
Scott M. Woodley ◽  
Piotr A. Dłużewski ◽  
Mirosław Kozłowski ◽  
...  
Keyword(s):  
Graphical Representation ◽  
Structure Refinement ◽  
Parent Compound ◽  
Mean Field ◽  
Study Data ◽  
Lattice Parameters ◽  
Cubic Phase ◽  
Orthorhombic Distortion ◽  
Unit Cell Size ◽  
Structural Distortions

CaMnO3 is a parent compound for numerous multicomponent manganese perovskite oxides. Its crystallographic data are of primary importance in the science and technology of functional CaMnO3-based materials. In the present study, data were collected for a CaMnO3 sample at 302 K. The crystal structure refinement yields accurate absolute values of lattice parameters, a=5.281 59(4) Å, b=7.457 30(4) Å, and c=5.267 48(4) Å, leading to orthorhombic distortion of (c/a, √2c/b)=(0.997 33,0.998 95). The orthorhombic distortion of the CaMnO3 structure is discussed on the basis of comparison of our unit-cell size with data already published. At a graphical representation of the distortion, it is observed that there is a considerable scatter of the distortion values among the literature data but, interestingly, a considerable fraction of experimental results (including the present one) for stoichiometric samples are grouped around the distortion (c/a, √2c/b)=(0.9973,0.9990), which lies close to a maximum in the extent of orthorhombicity. The influence of off-stoichiometry on the orthorhombic distortion is discussed on the basis of available experimental data. Simulations, employing a mean-field approach for low temperatures, predict an increase in cell volume and structural distortions with the concentration of oxygen vacancies when the additional electrons are localized on the manganese. A simple model of delocalization produced the opposite effect, which is expected to combine with lattice vibrations to recover the cubic phase at high temperatures.

Organic Syntheses During the Impact of a Comet with a Gaseous Planet

1997 ◽  
Vol 161 ◽  
pp. 189-195
Author(s):  
Cesare Guaita ◽  
Roberto Crippa ◽  
Federico Manzini
Keyword(s):  
Polymeric Material ◽  
Molecular Form ◽  
Parent Compound ◽  
Blue Filter ◽  
Organic Syntheses ◽  
The Impact

AbstractA large amount of CO has been detected above many SL9/Jupiter impacts. This gas was never detected before the collision. So, in our opinion, CO was released from a parent compound during the collision. We identify this compound as POM (polyoxymethylene), a formaldehyde (HCHO) polymer that, when suddenly heated, reformes monomeric HCHO. At temperatures higher than 1200°K HCHO cannot exist in molecular form and the most probable result of its decomposition is the formation of CO. At lower temperatures, HCHO can react with NH3 and/or HCN to form high UV-absorbing polymeric material. In our opinion, this kind of material has also to be taken in to account to explain the complex evolution of some SL9 impacts that we observed in CCD images taken with a blue filter.

A study of twinning in YBa2Cu3O7−x by large-angle convergent-beam electron diffraction

1990 ◽  
Vol 48 (4) ◽  
pp. 20-21
Author(s):  
P.A. Midgley ◽  
R. Vincent ◽  
D. Cherns
Keyword(s):  
Electron Diffraction ◽  
Oxygen Atom ◽  
Strain Field ◽  
Large Angle ◽  
Convergent Beam Electron Diffraction ◽  
Orthorhombic Distortion ◽  
Beam Electron ◽  
Resultant Powder ◽  
Convergent Beam ◽  
Mesh Grid

The oxygenation of YBa2Cu3O7−x (YBCO) leads to an orthorhombic distortion of the unit cell to accommodate the extra oxygen atom. This makes the formation of twins energetically favourable with CuO4 planar unit chains running alternately along the a and b axes of the parent tetragonal structure. The geometry of this twinning is such that four possible twin variants may co-exist with the twin boundaries lying in the (110) or (110) planes of the deformed structure. The traces of these planes are not mutually perpendicular and thus the crystal is strained to allow for the mismatch. It is to the nature of this strain field that this work has been addressed.Sintered samples were prepared by crushing and dispersing the resultant powder onto a very fine Cu mesh grid. Single crystals were chemically thinned to perforation. No discernible artefacts were seen and similar results were obtained with either method.

Structural dynamics of P-type ATPase ion pumps

2019 ◽  
Vol 47 (5) ◽  
pp. 1247-1257 ◽  
Author(s):  
Mateusz Dyla ◽  
Sara Basse Hansen ◽  
Poul Nissen ◽  
Magnus Kjaergaard
Keyword(s):  
Structural Dynamics ◽  
Single Molecule ◽  
New Technologies ◽  
Atp Hydrolysis ◽  
Resonance Energy Transfer ◽  
Resonance Energy ◽  
Time Resolved ◽  
Dynamics Simulations ◽  
Types Of Information ◽  
P Type

Abstract P-type ATPases transport ions across biological membranes against concentration gradients and are essential for all cells. They use the energy from ATP hydrolysis to propel large intramolecular movements, which drive vectorial transport of ions. Tight coordination of the motions of the pump is required to couple the two spatially distant processes of ion binding and ATP hydrolysis. Here, we review our current understanding of the structural dynamics of P-type ATPases, focusing primarily on Ca2+ pumps. We integrate different types of information that report on structural dynamics, primarily time-resolved fluorescence experiments including single-molecule Förster resonance energy transfer and molecular dynamics simulations, and interpret them in the framework provided by the numerous crystal structures of sarco/endoplasmic reticulum Ca2+-ATPase. We discuss the challenges in characterizing the dynamics of membrane pumps, and the likely impact of new technologies on the field.

Structural dynamics of free molecules and condensed matter

2018 ◽  
Vol 190 (02) ◽  
pp. 113-136
Author(s):  
Sergei A. Aseyev ◽  
A.S. Akhmanov ◽  
G.V. Girichev ◽  
Anatoly A. Ischenko ◽  
Igor V. Kochikov ◽  
...  
Keyword(s):  
Structural Dynamics ◽  
Condensed Matter ◽  
Free Molecules

ANTI-OVULATORY ACTIVITY OF STEROIDS ADMINISTERED BY GAVAGE IN THE ADULT OESTRUS RABBIT

1963 ◽  
Vol 42 (2_Suppl) ◽  
pp. S17-S30
Author(s):  
Fred A. Kind ◽  
Ralph I. Dorfman
Keyword(s):  
Dose Response ◽  
Active Compound ◽  
Subcutaneous Injection ◽  
Response Curve ◽  
Parent Compound ◽  
Dose Response Curve ◽  
Relative Potency ◽  
Reference Standard ◽  
Highly Active ◽  
Dose Levels

ABSTRACT Thirty-seven steroids have been studied as orally effective inhibitors of ovulation in the mated oestrus rabbit. Norethisterone served as the reference standard and a dose response curve was established between the 0.31 and 1.25 mg dose levels. Nine highly active anti-ovulatory compounds are described listed in a decreasing order of potency with norethisterone having the arbitrary value of one: 6-chloro-Δ6-dehydro-17α-acetoxyprogesterone (35), 6α-methyl-Δ1-dehydro-17α-acetoxyprogesterone (≥ 10), 6-fluoro-Δ6-dehydro-17α-acetoxyprogesterone(9), 6-methyl-Δ6-dehydro-17α-acetoxyprogesterone (5), Δ6-dehydro-17α-acetoxyprogesterone (≥ 3), 6α-methyl-17α-acetoxyprogesterone (2.6), 6-chloro-Δ1,6-bisdehydro-17α-acetoxyprogesterone (≥ 2), 2-hydroxymethyl-17α-methyl-17β-hydroxyandrostan-3-one (≥ 2), and 6α-fluoro-16α-methyl-17α-acetoxyprogesterone (≥ 1.25). The anti-ovulatory activity of a compound was not related necessarily to the progestational activity of a compound nor to the anti-gonadotrophic activity as measured in parabiotic rats. 6-Chloro-Δ60dehydro-17-acetoxyprogesterone was as effective by gavage as previously shown by subcutaneous injection. 2-Hydroxymethyl-17α-methyl-17β-hydroxyandrostan-3-one was at least 2.5 times more active by gavage than by injection. While 17α-acetoxyprogesterone was a very weak anti-ovulatory steroid, modifications of the structure by addition of methyl or halogen at the 6α position with or without unsaturation greatly increased the activity. 6-Chloro-Δ6-dehydro-27α-acetoxyprogesterone was the most active compound in this series showing a relative potency of 3500 times that of the parent compound 17α-acetoxyprogesterone.

Solar photocatalysis mediated by ZnO for the removal of last traces of Indigo carmine dye pollutant from water

2018 ◽  
Vol 4 (02) ◽  
Author(s):  
Veena Vijayan ◽  
Suguna Yesodharan ◽  
E. P. Yesodharan
Keyword(s):  
Indigo Carmine ◽  
Parent Compound ◽  
Oxygen Demand ◽  
Green Technology ◽  
Solar Photocatalysis ◽  
Reaction Proceeds ◽  
Transient Intermediates ◽  
Significant Chemical ◽  
Hydroxyl Free Radicals ◽  
Purification Of Water

Solar photocatalysis as a potential green technology for the removal of traces of the dye pollutant Indigo carmine (IC) from water is investigated using ZnO as the catalyst. Degradation/decolorization alone does not result in complete decontamination as seen from the significant Chemical Oxygen Demand (COD) of water even after the parent compound has disappeared completely. The degradation proceeds through many intermediates which also get mineralized eventually but slowly. Oxalic acid is identified as a stable slow mineralizing degradation product which itself is formed from other transient intermediates. Effect of various parameters such as catalyst dosage, concentration of the dye, pH, temperature, presence of contaminant salts etc. on the degradation is investigated and quantified. Oxidants such as S2O82- and H2O2 have only moderate influence on the degradation. The degradation follows variable kinetics depending on the concentration of the substrate. The reaction proceeds very slowly in the absence of O2 indicating the importance of reactive oxygen species and hydroxyl free radicals in photocatalysis. H2O2 formed insitu in the system undergoes concurrent decomposition resulting in stabilization in its concentration. The study demonstrates that solar photocatalysis can be used as a viable tool for the purification of water contaminated with traces of IC.

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