Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Lingunite-a high-pressure plagioclase polymorph at mineral interfaces in doleritic rock of the Lockne impact structure (Sweden).

ABSTRACT: Lingunite nanocrystals and amorphous plagioclase (maskelynite) are identified at the contacts between augite and labradorite wedge-shaped interfaces in the doleritic rocks of the Lockne impact structure in Sweden. The occurrence of lingunite suggests that the local pressure was above 19?GPa and the local temperature overwhelmed 1000?°C. These values are up to 10 times higher than previous values estimated numerically for bulk pressure and temperature. High shock-induced temperatures are manifested by maskelynite injections into microfractures in augite located next to the wedges. We discuss a possible model of shock heterogeneity at mineral interfaces, which may lead to longer duration of the same shock pressure and a concentration of high temperature thus triggering the kinetics of labradorite transformation into lingunite and maskelynite.

SUBMITTER: Agarwal A

PROVIDER: S-EPMC4870623 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Lingunite-a high-pressure plagioclase polymorph at mineral interfaces in doleritic rock of the Lockne impact structure (Sweden).

Agarwal Amar A Reznik Boris B Kontny Agnes A Heissler Stefan S Schilling Frank F

Scientific reports 20160518

Lingunite nanocrystals and amorphous plagioclase (maskelynite) are identified at the contacts between augite and labradorite wedge-shaped interfaces in the doleritic rocks of the Lockne impact structure in Sweden. The occurrence of lingunite suggests that the local pressure was above 19 GPa and the local temperature overwhelmed 1000 °C. These values are up to 10 times higher than previous values estimated numerically for bulk pressure and temperature. High shock-induced temperatures are manifest ...[more]

PMID: 27188436

Similar Datasets

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.

Project description:Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50 GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib.

| S-EPMC4525153 | biostudies-literature

A new high-pressure polymorph of phosphoric acid.

Project description:The high-pressure structural behaviour of phosphoric acid is described. A compression study of the monoclinic phase, using neutron powder diffraction and X-ray single-crystal diffraction, shows that it converts to a previously unobserved orthorhombic phase on decompression. Compression of this new phase is reported up to 6.3?GPa. The orthorhombic phase is found to be more efficiently packed, with reduced void space, resulting in a larger bulk modulus. Molecule–molecule interaction energies reveal a more extensive network of increased attractive forces in the orthorhombic form relative to the monoclinic form, suggesting greater thermodynamic stability.

| S-EPMC5744408 | biostudies-literature

Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations.

Project description:The boundary layer at solid-liquid interfaces is a unique reaction environment that poses significant scientific challenges to characterize and understand by experimentation alone. Using ab initio molecular dynamics (AIMD) methods, we report on the structure and dynamics of boundary layer formation, cation mobilization and carbonation under geologic carbon sequestration scenarios (T = 323 K and P = 90 bar) on a prototypical anorthite (001) surface. At low coverage, water film formation is enthalpically favored, but entropically hindered. Simulated adsorption isotherms show that a water monolayer will form even at the low water concentrations of water-saturated scCO2. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies that readily form in the presence of a water monolayer. These results point to a carbonation mechanism that does not require prior carbonic acid formation in the bulk liquid. This work also highlights the modern capabilities of theoretical methods to address structure and reactivity at interfaces of high chemical complexity.

| S-EPMC4600984 | biostudies-literature

Allabogdanite, the high-pressure polymorph of (Fe,Ni)2P, a stishovite-grade indicator of impact processes in the Fe-Ni-P system.

Project description:Allabogdanite, (Fe,Ni)2P, is the only known natural high-pressure phase reported in the Fe-Ni-P system. The mineral, which was previously described from a single meteorite, the Onello iron, is now discovered in the Santa Catharina and Barbianello nickel-rich ataxites. The occurrence of allabogdanite in Santa Catharina, one of the largest and well-studied meteorites, suggests that this mineral is more common than was believed. The formation of allabogdanite-bearing phosphide assemblages in a given meteorite provides evidence that it experienced peak pressure of at least 8?GPa at a temperature above 800?°C. Since the pressure-temperature stability parameters of allabogdanite fall within the margins of the stishovite (rutile-type SiO2) stability area, the former can be employed as a convenient stishovite-grade indicator of significant impact events experienced by iron and stony-iron meteorites and their parent bodies.

| S-EPMC6355872 | biostudies-other

A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite.

Project description:Due to their high technological and geological relevance, silicates are one of the most studied classes of inorganic compounds. Under ambient conditions, the silicon in silicates is almost exclusively coordinated by four oxygen atoms, while high-pressure treatment normally results in an increase in the coordination from four- to sixfold. Reported here is a high-pressure single-crystal X-ray diffraction study of danburite, CaB2Si2O8, the first compound showing a step-wise transition of Si coordination from tetrahedral to octahedral through a trigonal bipyramid. Along the compression, the Si2O7 groups of danburite first transform into chains of vertice-sharing SiO5 trigonal bipyramids (danburite-II) and later into chains of edge-sharing SiO6 octahedra (danburite-III). It is suggested that the unusual formation of an SiO5 configuration is a consequence of filling up the pentacoordinated voids in the distorted hexagonal close packing of danburite-II.

| S-EPMC5619858 | biostudies-literature

Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral - Organic Interfaces.

Project description:The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO2 storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs. In this study, we examined the ordering behaviour of several organic compounds and the thickness of the adsorbed layers formed on calcite {10.4} surfaces. We used X-ray reflectivity (XRR) to study calcite {10.4} surfaces that were prepared in three alcohols: methanol, isopropanol and pentanol and one carboxylic acid: octanoic acid. All molecules adsorbed in self-assembled layers, where thickness depended on the density and the length of the molecule. For methanol and isopropanol, molecular dynamic simulations (MD) provided complementary information, which allowed us to develop a surface model. Branching in isopropanol induced slightly less ordering because of the additional degree of freedom. Pentanol and octanoic acid adsorbed as single monolayers. The results of this work indicate that adhered organic compounds from the surrounding environment can affect the surface behaviour, depending on properties of the organic compound.

| S-EPMC5548931 | biostudies-other

Hydrogen Incorporation in Plagioclase.

Project description:We conducted experiments at high pressure (P) and temperature (T) to measure hydrogen solubility in plagioclase (Pl) with a range of compositions (An15 to An94). Experiments were run at 700-850 °C, 0.5 GPa, and f O 2 close to either the Ni-NiO (NNO) or iron-wüstite (IW) oxygen buffers. Experiments at 700 °C on An15 (containing 0.03 wt% FeO) reveal no dependence of H solubility on f O 2 between IW and NNO, but experiments at 800-850 °C on other compositions (with 0.3-0.5 wt% FeO) demonstrate that H solubility is enhanced by a factor of ~2 to 3 at IW compared to NNO, consistent with previous experiments by Yang (2012a) on An58. By analogy with synthetic hydrogen feldspar (HAlSi3O8), we infer that the predominant mechanism for H incorporation in Pl is through bonding to O atoms adjacent to M-site vacancies, and we propose likely O sites for H incorporation based on M-O bond lengths in anhydrous Pl structures. Increased uptake of structurally bound H at low f O 2 is explained by the formation of defect associates resulting from the reduction of Fe3+ in tetrahedral sites to Fe2+, allowing additional H to be incorporated in adjacent M-site vacancies. This mechanism counteracts the expected effect of water fugacity on H solubility. We also speculate on possible substitutions of H on tetrahedral vacancies, as well as coupled H-F substitution. Enhanced incorporation of H in Pl at low f O 2 may have implications for estimating the water content of the lunar magma ocean. However, mechanisms unrelated to low f O 2 are needed to explain high H contents in terrestrial Pl xenocrysts, such as those found in basalts from the Basin and Range.

| S-EPMC7325727 | biostudies-literature

Redetermined structure of gossypol (P3 polymorph).

Project description:An improved crystal structure of the title compound, C30H30O8 (systematic name: 1,1',6,6',7,7'-hexa-hydroxy-5,5'-diisopropyl-3,3'-dimeth-yl[2,2'-bi-naphthalene]-8,8'-dicarbaldehyde), was determined based on modern CCD data. Compared to the previous structure [Talipov et al. (1985). Khim. Prirod. Soedin. (Chem. Nat. Prod.), 6, 20-24], geometrical precision has been improved (typical C-C bond-distance s.u. = 0.002 Å in the present structure compared to 0.005 Å in the previous structure) and the locations of several H atoms have been corrected. The gossypol mol-ecules are in the aldehyde tautomeric form and the dihedral angle between the naphthyl fragments is 80.42 (4)°. Four intra-molecular O-H⋯O hydrogen bonds are formed. In the crystal, inversion dimers with graph-set motif R 2 (2)(20) are formed by pairs of O-H⋯O hydrogen bonds; another pair of O-H⋯O hydrogen bonds with the same graph-set motif links the dimers into [001] chains. The packing of such chains in the crystal leads to the formation of channels (diameter = 5-8 Å) propagating in the [101] direction. The channels presumably contain highly disordered solvent mol-ecules; their contribution to the scattering was removed with the SQUEEZE [Spek (2015). Acta Cryst. C71, 9-18] routine in PLATON and the stated mol-ecular mass, density etc., do not take them into account.

| S-EPMC4518924 | biostudies-literature

Mineral reaction kinetics constrain the length scale of rock matrix diffusion.

Project description:Mass transport by aqueous fluids is a dynamic process in shallow crustal systems, redistributing nutrients as well as contaminants. Rock matrix diffusion into fractures (void space) within crystalline rock has been postulated to play an important role in the transient storage of solutes. The reacted volume of host rock involved, however, will be controlled by fluid-rock reactions. Here we present the results of a study which focusses on defining the length scale over which rock matrix diffusion operates within crystalline rock over timescales that are relevant to safety assessment of radioactive and other long-lived wastes. Through detailed chemical and structural analysis of natural specimens sampled at depth from an active system (Toki Granite, Japan), we show that, contrary to commonly proposed models, the length scale of rock matrix diffusion may be extremely small, on the order of centimetres, even over timescales of millions of years. This implies that in many cases the importance of rock matrix diffusion will be minimal. Additional analyses of a contrasting crystalline rock system (Carnmenellis Granite, UK) corroborate these results.

| S-EPMC7235024 | biostudies-literature

Rock-Hosted Subsurface Biofilms: Mineral Selectivity Drives Hotspots for Intraterrestrial Life.

Project description:The continental deep subsurface is likely the largest reservoir of biofilm-based microbial biomass on Earth, but the role of mineral selectivity in regulating its distribution and diversity is unclear. Minerals can produce hotspots for intraterrestrial life by locally enhancing biofilm biomass. Metabolic transformations of minerals by subsurface biofilms may occur widely with the potential to significantly impact subsurface biogeochemical cycles. However, the degree of impact depends upon the amount of biofilm biomass and its relationship to host rock mineralogy, estimates that are currently loosely constrained to non-existent. Here, we use in situ cultivation of biofilms on native rocks and coupled microscopy/spectroscopy to constrain mineral selectivity by biofilms in a deep continental subsurface setting: the Deep Mine Microbial Observatory (DeMMO). Through hotspot analysis and spatial modeling approaches we find that mineral distributions, particularly those putatively metabolized by microbes, indeed drive biofilm distribution at DeMMO, and that bioleaching of pyrite may be a volumetrically important process influencing fluid geochemistry at this site when considered at the kilometer scale. Given the ubiquity of iron-bearing minerals at this site and globally, and the amount of biomass they can support, we posit that rock-hosted biofilms likely contribute significantly to subsurface biogeochemical cycles. As more data becomes available, future efforts to estimate biomass in the continental subsurface should incorporate host rock mineralogy.

| S-EPMC8062869 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data