| 1. |
- Kim, Kyung Hwan, et al.
(author)
-
Anisotropic X-Ray Scattering of Transiently Oriented Water
- 2020
-
In: Physical Review Letters. - : American Physical Society (APS). - 0031-9007 .- 1079-7114. ; 125:7
-
Journal article (peer-reviewed)abstract
- We study the structural dynamics of liquid water by time-resolved anisotropic x-ray scattering under the optical Kerr effect condition. In this way, we can separate the anisotropic scattering decay of 160 fs from the delayed temperature increase of similar to 0.1 K occurring at 1 ps and quantify transient changes in the O-O pair distribution function. Polarizable molecular dynamics simulations reproduce well the experiment, indicating transient alignment of molecules along the electric field, which shortens the nearest-neighbor distances. In addition, analysis of the simulated water local structure provides evidence that two hypothesized fluctuating water configurations exhibit different polarizability.
|
|
| 2. |
- Mariedahl, Daniel, et al.
(author)
-
X-ray Scattering and O-O Pair-Distribution Functions of Amorphous Ices
- 2018
-
In: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 122:30, s. 7616-7624
-
Journal article (peer-reviewed)abstract
- The structure factor and oxygen-oxygen pair distribution functions of amorphous ices at liquid nitrogen temperature (T = 77 K) have been derived from wide-angle X-ray scattering (WAXS) up to interatomic distances of r = 23 angstrom, where local structure differences between the amorphous ices can be seen for the entire range. The distances to the first coordination shell for low-, high-, and very-high-density amorphous ice (LDA, HDA, VHDA) were determined to be 2.75, 2.78, and 2.80 angstrom, respectively, with high accuracy due to measurements up to a large momentum transfer of 23 angstrom(-1). Similarities in pair-distribution functions between LDA and supercooled water at 254.1 K, HDA and liquid water at 365.9 K, and VHDA and high-pressure liquid water were found up to around 8 angstrom, but beyond that at longer distances, the similarities were lost. In addition, the structure of the high-density amorphous ices was compared to high-pressure crystalline ices IV, IX, and XII, and conclusions were drawn about the local ordering.
|
|
| 3. |
- Perakis, Fivos, et al.
(author)
-
Diffusive dynamics during the high-to-low density transition in amorphous ice
- 2017
-
In: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 114:31, s. 8193-8198
-
Journal article (peer-reviewed)abstract
- Water exists in high- and low-density amorphous ice forms (HDA and LDA), which could correspond to the glassy states of high(HDL) and low-density liquid (LDL) in the metastable part of the phase diagram. However, the nature of both the glass transition and the high-to-low-density transition are debated and new experimental evidence is needed. Here we combine wide-angle X-ray scattering (WAXS) with X-ray photon-correlation spectroscopy (XPCS) in the small-angle X-ray scattering (SAXS) geometry to probe both the structural and dynamical properties during the high-to-low-density transition in amorphous ice at 1 bar. By analyzing the structure factor and the radial distribution function, the coexistence of two structurally distinct domains is observed at T = 125 K. XPCS probes the dynamics in momentum space, which in the SAXS geometry reflects structural relaxation on the nanometer length scale. The dynamics of HDA are characterized by a slow component with a large time constant, arising from viscoelastic relaxation and stress release from nanometer-sized heterogeneities. Above 110 K a faster, strongly temperature-dependent component appears, with momentum transfer dependence pointing toward nanoscale diffusion. This dynamical component slows down after transition into the low-density form at 130 K, but remains diffusive. The diffusive character of both the high- and low-density forms is discussed among different interpretations and the results are most consistent with the hypothesis of a liquid-liquid transition in the ultraviscous regime.
|
|
| 4. |
|
|
| 5. |
- Sellberg, Jonas A., et al.
(author)
-
X-ray emission spectroscopy of bulk liquid water in no-man's land
- 2015
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 142:4
-
Journal article (peer-reviewed)abstract
- The structure of bulk liquid water was recently probed by x-ray scattering below the temperature limit of homogeneous nucleation (T-H) of similar to 232 K [J. A. Sellberg et al., Nature 510, 381-384 (2014)]. Here, we utilize a similar approach to study the structure of bulk liquid water below T-H using oxygen K-edge x-ray emission spectroscopy (XES). Based on previous XES experiments [T. Tokushima et al., Chem. Phys. Lett. 460, 387-400 (2008)] at higher temperatures, we expected the ratio of the 1b(1)' and 1b(1) peaks associated with the lone-pair orbital in water to change strongly upon deep supercooling as the coordination of the hydrogen (H-) bonds becomes tetrahedral. In contrast, we observed only minor changes in the lone-pair spectral region, challenging an interpretation in terms of two interconverting species. A number of alternative hypotheses to explain the results are put forward and discussed. Although the spectra can be explained by various contributions from these hypotheses, we here emphasize the interpretation that the line shape of each component changes dramatically when approaching lower temperatures, where, in particular, the peak assigned to the proposed disordered component would become more symmetrical as vibrational interference becomes more important.
|
|
| 6. |
- Amann-Winkel, Katrin, et al.
(author)
-
X-ray and Neutron Scattering of Water
- 2016
-
In: Chemical Reviews. - : American Chemical Society (ACS). - 0009-2665 .- 1520-6890. ; 116:13, s. 7570-7589
-
Research review (peer-reviewed)abstract
- This review article focuses on the most recent advances in X-ray and neutron scattering studies of water structure, from ambient temperature to the deeply supercooled and amorphous states, and of water diffusive and collective dynamics, in disparate thermodynamic conditions and environments. In particular, the ability to measure X-ray and neutron diffraction of water with unprecedented high accuracy in an extended range of momentum transfers has allowed the derivation of detailed O-O pair correlation functions. A panorama of the diffusive dynamics of water in a wide range of temperatures (from 400 K down to supercooled water) and pressures (from ambient up to multiple gigapascals) is presented. The recent results obtained by quasi-elastic neutron scattering under high pressure are compared with the existing data from nuclear magnetic resonance, dielectric and infrared measurements, and modeling. A detailed description of the vibrational dynamics of water as measured by inelastic neutron scattering is presented. The dependence of the water vibrational density of states on temperature and pressure, and in the presence of biological molecules, is discussed. Results about the collective dynamics of water and its dispersion curves as measured by coherent inelastic neutron scattering and inelastic X-ray scattering in different thermodynamic conditions are reported.
|
|
| 7. |
- Bin, Maddalena, et al.
(author)
-
Wide-angle X-ray scattering and molecular dynamics simulations of supercooled protein hydration water
- 2021
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 23:34, s. 18308-18313
-
Journal article (peer-reviewed)abstract
- Understanding the mechanism responsible for the protein low-temperature crossover observed at T approximate to 220 K can help us improve current cryopreservation technologies. This crossover is associated with changes in the dynamics of the system, such as in the mean-squared displacement, whereas experimental evidence of structural changes is sparse. Here we investigate hydrated lysozyme proteins by using a combination of wide-angle X-ray scattering and molecular dynamics (MD) simulations. Experimentally we suppress crystallization by accurate control of the protein hydration level, which allows access to temperatures down to T = 175 K. The experimental data indicate that the scattering intensity peak at Q = 1.54 angstrom(-1), attributed to interatomic distances, exhibits temperature-dependent changes upon cooling. In the MD simulations it is possible to decompose the water and protein contributions and we observe that, while the protein component is nearly temperature independent, the hydration water peak shifts in a fashion similar to that of bulk water. The observed trends are analysed by using the water-water and water-protein radial distribution functions, which indicate changes in the local probability density of hydration water.
|
|
| 8. |
- Buder, Sven, et al.
(author)
-
The GALAH plus survey : Third data release
- 2021
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press. - 0035-8711 .- 1365-2966. ; 506:1, s. 150-201
-
Journal article (peer-reviewed)abstract
- The ensemble of chemical element abundance measurements for stars, along with precision distances and orbit properties, provides high-dimensional data to study the evolution of the Milky Way. With this third data release of the Galactic Archaeology with HERMES (GALAH) survey, we publish 678 423 spectra for 588 571 mostly nearby stars (81.2 per cent of stars are within <2 kpc), observed with the HERMES spectrograph at the Anglo-Australian Telescope. This release (hereafter GALAH+ DR3) includes all observations from GALAH Phase 1 (bright, main, and faint survey, 70 per cent), K2-HERMES (17 per cent), TESS-HERMES (5 per cent), and a subset of ancillary observations (8 per cent) including the bulge and >75 stellar clusters. We derive stellar parameters T-eff, logg, [Fe/H], v(mic), v(broad), and v(rad) using our modified version of the spectrum synthesis code Spectroscopy Made Easy (SME) and 1D MARCS model atmospheres. We break spectroscopic degeneracies in our spectrum analysis with astrometry from Gaia DR2 and photometry from 2MASS. We report abundance ratios [X/Fe] for 30 different elements (11 of which are based on non-LTE computations) covering five nucleosynthetic pathways. We describe validations for accuracy and precision, flagging of peculiar stars/measurements and recommendations for using our results. Our catalogue comprises 65 per cent dwarfs, 34 per cent giants, and 1 per cent other/unclassified stars. Based on unflagged chemical composition and age, we find 62 per cent young low-alpha, 9 per cent young high-alpha, 27 per cent old high-alpha, and 2 per cent stars with [Fe/H] <= -1. Based on kinematics, 4 per cent are halo stars. Several Value-Added-Catalogues, including stellar ages and dynamics, updated after Gaia eDR3, accompany this release and allow chrono-chemodynamic analyses, as we showcase.
|
|
| 9. |
- Buder, Sven, et al.
(author)
-
The GALAH Survey : second data release
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : OXFORD UNIV PRESS. - 0035-8711 .- 1365-2966. ; 478:4, s. 4513-4552
-
Journal article (peer-reviewed)abstract
- The Galactic Archaeology with HERMES (GALAH) survey is a large-scale stellar spectroscopic survey of the Milky Way, designed to deliver complementary chemical information to a large number of stars covered by the Gaia mission. We present the GALAH second public data release (GALAH DR2) containing 342 682 stars. For these stars, the GALAH collaboration provides stellar parameters and abundances for up to 23 elements to the community. Here we present the target selection, observation, data reduction, and detailed explanation of how the spectra were analysed to estimate stellar parameters and element abundances. For the stellar analysis, we have used a multistep approach. We use the physics-driven spectrum synthesis of Spectroscopy Made Easy (SME) to derive stellar labels (T-eff, log g, [Fe/H], [X/Fe], v(mic), vsin i, AKS) for a representative training set of stars. This information is then propagated to the whole sample with the data-driven method of The Cannon. Special care has been exercised in the spectral synthesis to only consider spectral lines that have reliable atomic input data and are little affected by blending lines. Departures from local thermodynamic equilibrium (LTE) are considered for several key elements, including Li, O, Na, Mg, Al, Si, and Fe, using 1D MARCS stellar atmosphere models. Validation tests including repeat observations, Gaia benchmark stars, open and globular clusters, and K2 asteroseismic targets lend confidence to our methods and results. Combining the GALAH DR2 catalogue with the kinematic information from Gaia will enable a wide range of Galactic Archaeology studies, with unprecedented detail, dimensionality, and scope.
|
|
| 10. |
- Buder, Sven, et al.
(author)
-
The GALAH+ survey : Third data release
- 2021
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 506:1, s. 150-201
-
Journal article (peer-reviewed)abstract
- The ensemble of chemical element abundance measurements for stars, along with precision distances and orbit properties, provides high-dimensional data to study the evolution of the Milky Way. With this third data release of the Galactic Archaeology with HERMES (GALAH) survey, we publish 678 423 spectra for 588 571 mostly nearby stars (81.2 per cent of stars are within <2 kpc), observed with the HERMES spectrograph at the Anglo-Australian Telescope. This release (hereafter GALAH+ DR3) includes all observations from GALAH Phase 1 (bright, main, and faint survey, 70 per cent), K2-HERMES (17 per cent), TESS-HERMES (5 per cent), and a subset of ancillary observations (8 per cent) including the bulge and >75 stellar clusters. We derive stellar parameters Teff, log g, [Fe/H], vmic, vbroad, and vrad using our modified version of the spectrum synthesis code Spectroscopy Made Easy (sme) and 1D marcs model atmospheres. We break spectroscopic degeneracies in our spectrum analysis with astrometry from Gaia DR2 and photometry from 2MASS. We report abundance ratios [X/Fe] for 30 different elements (11 of which are based on non-LTE computations) covering five nucleosynthetic pathways. We describe validations for accuracy and precision, flagging of peculiar stars/measurements and recommendations for using our results. Our catalogue comprises 65 per cent dwarfs, 34 per cent giants, and 1 per cent other/unclassified stars. Based on unflagged chemical composition and age, we find 62 per cent young low-α, 9 per cent young high-α, 27 per cent old high-α, and 2 per cent stars with [Fe/H] ≤ −1. Based on kinematics, 4 per cent are halo stars. Several Value-Added-Catalogues, including stellar ages and dynamics, updated after Gaia eDR3, accompany this release and allow chrono-chemodynamic analyses, as we showcase.
|
|
| 11. |
- Buder, Sven, et al.
(author)
-
The GALAH Survey : chemical tagging and chrono-chemodynamics of accreted halo stars with GALAH+DR3 and Gaia eDR3
- 2022
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 510:2, s. 2407-2436
-
Journal article (peer-reviewed)abstract
- Since the advent of Gaia astrometry, it is possible to identify massive accreted systems within the Galaxy through their unique dynamical signatures. One such system, Gaia-Sausage-Enceladus (GSE), appears to be an early ‘building block’ given its virial mass >1010M⊙ at infall (z ∼ 1−3). In order to separate the progenitor population from the background stars, we investigate its chemical properties with up to 30 element abundances from the GALAH+ Survey Data Release 3 (DR3). To inform our choice of elements for purely chemically selecting accreted stars, we analyse 4164 stars with low-α abundances and halo kinematics. These are most different to the Milky Way stars for abundances of Mg, Si, Na, Al, Mn, Fe, Ni, and Cu. Based on the significance of abundance differences and detection rates, we apply Gaussian mixture models to various element abundance combinations. We find the most populated and least contaminated component, which we confirm to represent GSE, contains 1049 stars selected via [Na/Fe] versus [Mg/Mn] in GALAH+ DR3. We provide tables of our selections and report the chrono-chemodynamical properties (age, chemistry, and dynamics). Through a previously reported clean dynamical selection of GSE stars, including 30<√JR/kpckms−1<55, we can characterize an unprecedented 24 abundances of this structure with GALAH+ DR3. With our chemical selection we characterize the dynamical properties of the GSE, for example mean √JR/kpckms−1=26+9−14. We find only (29±1) per cent of the GSE stars within the clean dynamical selection region. Our methodology will improve future studies of accreted structures and their importance for the formation of the Milky Way.
|
|
| 12. |
- Camisasca, Gaia, et al.
(author)
-
A proposal for the structure of high- and low-density fluctuations in liquid water
- 2019
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 151:3
-
Journal article (peer-reviewed)abstract
- Based on recent experimental data that can be interpreted as indicating the presence of specific structures in liquid water, we build and optimize two structural models which we compare with the available experimental data. To represent the proposed high-density liquid structures, we use a model consisting of chains of water molecules, and for low-density liquid, we investigate fused dodecahedra as templates for tetrahedral fluctuations. The computed infrared spectra of the models are in very good agreement with the extracted experimental spectra for the two components, while the extracted structures from molecular dynamics (MD) simulations give spectra that are intermediate between the experimentally derived spectra. Computed x-ray absorption and emission spectra as well as the O-O radial distribution functions of the proposed structures are not contradicted by experiment. The stability of the proposed dodecahedral template structures is investigated in MD simulations by seeding the starting structure, and remnants found to persist on an similar to 30 ps time scale. We discuss the possible significance of such seeds in simulations and whether they can be viable candidates as templates for structural fluctuations below the compressibility minimum of liquid water.
|
|
| 13. |
- Casagrande, Luca, et al.
(author)
-
The GALAH survey : effective temperature calibration from the InfraRed Flux Method in the Gaia system
- 2021
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 507:2, s. 2684-2696
-
Journal article (peer-reviewed)abstract
- In order to accurately determine stellar properties, knowledge of the effective temperature of stars is vital. We implement Gaia and 2MASS photometry in the InfraRed Flux Method and apply it to over 360000 stars across different evolutionary stages in the GALAH DR3 survey. We derive colour-effective temperature relations that take into account the effect of metallicity and surface gravity over the range 4000K ⪅ T-eff ⪅ 8000 K, from very metal-poor stars to supersolar metallicities. The internal uncertainty of these calibrations is of order 40-80 K depending on the colour combination used. Comparison against solar-twins, Gaia benchmark stars, and the latest interferometric measurements validates the precision and accuracy of these calibrations from F to early M spectral types. We assess the impact of various sources of uncertainties, including the assumed extinction law, and provide guidelines to use our relations. Robust solar colours are also derived.
|
|
| 14. |
- Clark, Jake T., et al.
(author)
-
The GALAH Survey : improving our understanding of confirmed and candidate planetary systems with large stellar surveys
- 2022
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 510:2, s. 2041-2060
-
Journal article (peer-reviewed)abstract
- Pioneering photometric, astrometric, and spectroscopic surveys is helping exoplanetary scientists better constrain the fundamental properties of stars within our galaxy and the planets these stars host. In this study, we use the third data release from the stellar spectroscopic GALAH Survey, coupled with astrometric data of eDR3 from the Gaia satellite, and other data from NASA's Exoplanet Archive, to refine our understanding of 279 confirmed and candidate exoplanet host stars and their exoplanets. This homogenously analysed data set comprises 105 confirmed exoplanets, along with 146 K2 candidates, 95 TESS Objects of Interest (TOIs), and 52 Community TOIs (CTOIs). Our analysis significantly shifts several previously (unknown) planet parameters while decreasing the uncertainties for others. Our radius estimates suggest that 35 planet candidates are more likely brown dwarfs or stellar companions due to their new radius values. We are able to refine the radii and masses of WASP-47 e, K2-106 b, and CoRoT-7 b to their most precise values yet to less than 2.3 per cent and 8.5 per cent, respectively. We also use stellar rotational values from GALAH to show that most planet candidates will have mass measurements that will be tough to obtain with current ground-based spectrographs. With GALAH's chemical abundances, we show through chemo-kinematics that there are five planet hosts that are associated with the galaxy's thick disc, including NGTS-4, K2-183, and K2-337. Finally, we show that there is no statistical difference between the chemical properties of hot Neptune and hot rocky exoplanet hosts, with the possibility that short-period rocky worlds might be the remnant cores of hotter, gaseous worlds.
|
|
| 15. |
- Dalirian, Maryam, 1978-, et al.
(author)
-
Cloud droplet activation of black carbon particles coated with organic compounds of varying solubility
- 2018
-
In: Atmospheric Chemistry and Physics Discussions. - : Copernicus GmbH. - 1680-7367 .- 1680-7375. ; 18:16, s. 12477-12489
-
Journal article (peer-reviewed)abstract
- Atmospheric black carbon (BC) particles are a concern due to their impact on air quality and climate. Their net climate effect 15 is, however, still uncertain. This uncertainty is partly related to the contribution of coated BC-particles to the global CCN budgets. In this study, laboratory measurements were performed to investigate cloud condensation nuclei (CCN) activity of BC (Regal black) particles, in pure state or coated through evaporating and subsequent condensation of glutaric acid, levoglucosan (both water-soluble organics) or oleic acid (an organic compound with low solubility). A combination of Soot Particle Aerosol Mass Spectrometer (SP-AMS) measurements and size distribution measurements with Scanning Mobility 20 Particle Sizer (SMPS) showed that the studied BC particles were nearly spherical agglomerates with a fractal dimension of 2.79 and that they were coated evenly by the organic species. The CCN activity of BC particles increased after coating with all the studied compounds and was governed by the fraction of organic material. The CCN activation of the BC particles coated by glutaric acid and levoglucosan were in good agreement with the theoretical calculations using shell-and-core model, which is based on a combination of the CCN activities of the pure compounds. The oleic acid coating enhanced the CCN 25 activity of the BC particles, even though the pure oleic acid particles were CCN inactive. The surprising effect of oleic acid might be related to the arrangement of the oleic acid molecules on the surface of the BC cores or other surface phenomena facilitating water condensation onto the coated particles. Our results show potential in accurately predicting the CCN activity of atmospheric BC coated with organic species by present theories, given that the identities and amount of the coating species are known. Furthermore, our results suggest that even relatively thin soluble coatings (around 2 nm for the compounds studied here) are enough to make the insoluble BC particles CCN active at typical atmospheric supersaturations and thus be efficiently taken up by cloud droplets. This highlights the need of an accurate description of the composition of atmospheric particles containing BC to unravel their net impact on climate.
|
|
| 16. |
- Elihn, Karine, et al.
(author)
-
Air quality impacts of a large waste fire in Stockholm, Sweden
- 2023
-
In: Atmospheric Environment. - : Elsevier BV. - 1352-2310 .- 1873-2844. ; 315
-
Journal article (peer-reviewed)abstract
- Fires in waste facilities are a common occurrence. Since many waste facilities are located adjacent to densely populated areas, these fires could potentially expose large populations to the emitted pollutants. However, at the moment there are only few field studies investigating the impact of waste fire emissions on air quality since the unpredictable nature of these events makes them challenging to capture. This study investigated the impact of a large and persistent un-prescribed fire in a waste storage facility in Stockholm county, Sweden, on the local air quality of two residential areas in close proximity to the fire. In-situ measurements of particulate matter, black carbon and nitrogen oxide concentrations were conducted both during open burning and after the fire was fully covered. In addition, filter samples were collected for offline analysis of organic composition, metal content and toxicity. Strongly increased concentrations of PM10, PM2.5 and black carbon were found during the open burning period, especially when the wind was coming from the direction of the fire. In addition, elevated concentrations of particulate heavy metals and polycyclic aromatic hydrocarbons were observed in the air during the open burning period. These results show that waste fires can have a strong impact on the air quality of nearby residential areas.
|
|
| 17. |
|
|
| 18. |
- Gao, Xudong, et al.
(author)
-
The GALAH survey : verifying abundance trends in the open cluster M67 using non-LTE modelling
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 481:2, s. 2666-2684
-
Journal article (peer-reviewed)abstract
- Open cluster members are coeval and share the same initial bulk chemical composition. Consequently, differences in surface abundances between members of a cluster that are at different evolutionary stages can be used to study the effects of mixing and internal chemical processing. We carry out an abundance analysis of seven elements (Li, O, Na, Mg, Al, Si, and Fe) in 66 stars belonging to the open cluster m67, based on high resolution GALAH spectra, 1D MARCS model atmospheres, and non-local thermodynamic equilibrium (non-LTE) radiative transfer. From the non-LTE analysis, we find a typical star-to-star scatter in the abundance ratios of around O.05 dex. We find trends in the abundance ratios with effective temperature, indicating systematic differences in the surface abundances between turn-off and giant stars; these trends are more pronounced when LTE is assumed. However, trends with effective temperature remain significant for Al and Si also in non-LTE. Finally, we compare the derived abundances with prediction from stellar evolution models including effects of atomic diffusion. We find overall good agreement for the abundance patterns of dwarfs and sub-giant stars, but the abundances of cool giants are lower relative to less evolved stars than predicted by the diffusion models, in particular for Mg.
|
|
| 19. |
- Hayden, Michael R., et al.
(author)
-
The GALAH survey : chemical clocks
- 2022
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 517:4, s. 5325-5339
-
Journal article (peer-reviewed)abstract
- We present the first large-scale study that demonstrates how ages can be determined for large samples of stars through Galactic chemical evolution. Previous studies found that the elemental abundances of a star correlate directly with its age and metallicity. Using this knowledge, we derive ages for 214 577 stars in GALAH DR3 using only overall metallicities and chemical abundances. Stellar ages are estimated via the machine learning algorithm XGBoost for stars belonging to the Milky Way disc with metallicities in the range -1 < [Fe/H] < 0.5, using main-sequence turn-off stars as our training set. We find that stellar ages for the bulk of GALAH DR3 are precise to 1-2 Gyr using this method. With these ages, we replicate many recent results on the age-kinematic trends of the nearby disc, including the solar neighbourhood's age-velocity dispersion relationship and the larger global velocity dispersion relations of the disc found using Gaia and GALAH. These results show that chemical abundance variations at a given birth radius are small, and that strong chemical tagging of stars directly to birth clusters may prove difficult with our current elemental abundance precision. Our results highlight the need to measure abundances for as many nucleosynthetic production sites as possible in order to estimate reliable ages from chemistry. Our methods open a new door into studies of the kinematic structure and evolution of the disc, as ages may potentially be estimated to a precision of 1-2 Gyr for a large fraction of stars in existing spectroscopic surveys.
|
|
| 20. |
- Huang, Ningdong, et al.
(author)
-
Microscopic Probing of the Size Dependence in Hydrophobic Solvation
- 2012
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 136:7, s. 074507-
-
Journal article (peer-reviewed)abstract
- A dependence on solute size of the hydrophobic effect has been proposed based on theory and simulations, such that small apolar solutes leave the hydrogen (H-) bonding network in water intact or even strengthened, whereas hydration of larger, nanometer-sized apolar solutes breaks hydrogen bonds and creates a liquid-vapor-like interface around the solutes. Here we report the direct experimental microscopic observation of the small-to-large crossover behavior of hydrophobic effects in aqueous solutions of amphiphilic tetraalkyl-ammonium (CnH2n+1)4N + (TAA) cations with increased side chain length by probing the H-bonding network in water through O K-edge x-ray absorption spectroscopy and the solute-solute interaction using small angle x-ray scattering. These results open for unique experimental opportunities to investigate hydrophobic effects for a range of important processes in chemistry and biology.We report small angle x-ray scattering data demonstrating the direct experimental microscopic observation of the small-to-large crossover behavior of hydrophobic effects in hydrophobic solvation. By increasing the side chain length of amphiphilic tetraalkyl-ammonium (CnH2n+1)4N+ (R4N+) cations in aqueous solution we observe diffraction peaks indicating association between cations at a solute size between 4.4 and 5 Å, which show temperature dependence dominated by hydrophobic attraction. Using O K-edge x-ray absorption we show that small solutes affect hydrogen bonding in water similar to a temperature decrease, while large solutes affect water similar to a temperature increase. Molecular dynamics simulations support, and provide further insight into, the origin of the experimental observations.
|
|
| 21. |
- Hughes, Arvind C. N., et al.
(author)
-
The GALAH Survey : A New Sample of Extremely Metal-poor Stars Using a Machine-learning Classification Algorithm
- 2022
-
In: Astrophysical Journal. - : American Astronomical Society. - 0004-637X .- 1538-4357. ; 930:1
-
Journal article (peer-reviewed)abstract
- Extremely metal-poor (EMP) stars provide a valuable probe of early chemical enrichment in the Milky Way. Here we leverage a large sample of ∼600,000 high-resolution stellar spectra from the GALAH survey plus a machine-learning algorithm to find 54 candidates with estimated [Fe/H] ≤−3.0, six of which have [Fe/H] ≤−3.5. Our sample includes ∼20% main-sequence EMP candidates, unusually high for EMP star surveys. We find the magnitude-limited metallicity distribution function of our sample is consistent with previous work that used more complex selection criteria. The method we present has significant potential for application to the next generation of massive stellar spectroscopic surveys, which will expand the available spectroscopic data well into the millions of stars.
|
|
| 22. |
- Kaya, Sarp, et al.
(author)
-
Highly Compressed Two-Dimensional Form of Water at Ambient Conditions
- 2013
-
In: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 3
-
Journal article (peer-reviewed)abstract
- The structure of thin-film water on a BaF2(111) surface under ambient conditions was studied using x-ray absorption spectroscopy from ambient to supercooled temperatures at relative humidity up to 95%. No hexagonal ice-like structure was observed in spite of the expected templating effect of the lattice-matched (111) surface. The oxygen K-edge x-ray absorption spectrum of liquid thin-film water on BaF2 exhibits, at all temperatures, a strong resemblance to that of high-density phases for which the observed spectroscopic features correlate linearly with the density. Surprisingly, the highly compressed, high-density thin-film liquid water is found to be stable from ambient (300 K) to supercooled (259 K) temperatures, although a lower-density liquid would be expected at supercooled conditions. Molecular dynamics simulations indicate that the first layer water on BaF2(111) is indeed in a unique local structure that resembles high-density water, with a strongly collapsed second coordination shell.
|
|
| 23. |
- Kos, Janez, et al.
(author)
-
The GALAH survey : chemical tagging of star clusters and new members in the Pleiades
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press. - 0035-8711 .- 1365-2966. ; 473:4, s. 4612-4633
-
Journal article (peer-reviewed)abstract
- The technique of chemical tagging uses the elemental abundances of stellar atmospheres to 'reconstruct' chemically homogeneous star clusters that have long since dispersed. The GALAH spectroscopic survey - which aims to observe one million stars using the Anglo-Australian Telescope - allows us to measure up to 30 elements or dimensions in the stellar chemical abundance space, many of which are not independent. How to find clustering reliably in a noisy high-dimensional space is a difficult problem that remains largely unsolved. Here, we explore t-distributed stochastic neighbour embedding (t-SNE) - which identifies an optimal mapping of a high-dimensional space into fewer dimensions - whilst conserving the original clustering information. Typically, the projection is made to a 2D space to aid recognition of clusters by eye. We show that this method is a reliable tool for chemical tagging because it can: (i) resolve clustering in chemical space alone, (ii) recover known open and globular clusters with high efficiency and low contamination, and (iii) relate field stars to known clusters. t-SNE also provides a useful visualization of a high-dimensional space. We demonstrate the method on a data set of 13 abundances measured in the spectra of 187 000 stars by the GALAH survey. We recover seven of the nine observed clusters (six globular and three open clusters) in chemical space with minimal contamination from field stars and low numbers of outliers. With chemical tagging, we also identify two Pleiades supercluster members (which we confirm kinematically), one as far as 6 degrees-one tidal radius away from the cluster centre.
|
|
| 24. |
- Kos, Janez, et al.
(author)
-
The GALAH survey and Gaia DR2 : (non-)existence of five sparse high-latitude open clusters
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 480:4, s. 5242-5259
-
Journal article (peer-reviewed)abstract
- Sparse open clusters can be found at high galactic latitudes where loosely populated clusters are more easily detected against the lower stellar background. Because most star formation takes place in the thin disc, the observed population of clusters far from the Galactic plane is hard to explain. We combined spectral parameters from the GALAH survey with the Gaia DR2 catalogue to study the dynamics and chemistry of five old sparse high-latitude clusters in more detail. We find that four of them (NGC 1252, NGC 6994, NGC 7772, NGC 7826) - originally classified in 1888 - are not clusters but are instead chance projections on the sky. Member stars quoted in the literature for these four clusters are unrelated in our multidimensional physical parameter space; the quoted cluster properties in the literature are therefore meaningless. We confirm the existence of visually similar NGC 1901 for which we provide a probabilistic membership analysis. An overdensity in three spatial dimensions proves to be enough to reliably detect sparse clusters, but the whole six-dimensional space must be used to identify members with high confidence, as demonstrated in the case of NGC 1901.
|
|
| 25. |
|
|
| 26. |
- Kumar, Pradeep, et al.
(author)
-
The Boson peak in supercooled water
- 2013
-
In: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 3, s. 1980-
-
Journal article (peer-reviewed)abstract
- We perform extensive molecular dynamics simulations of the TIP4P/2005 model of water to investigate the origin of the Boson peak reported in experiments on supercooled water in nanoconfined pores, and in hydration water around proteins. We find that the onset of the Boson peak in supercooled bulk water coincides with the crossover to a predominantly low-density-like liquid below the Widom line T-W. The frequency and onset temperature of the Boson peak in our simulations of bulk water agree well with the results from experiments on nanoconfined water. Our results suggest that the Boson peak in water is not an exclusive effect of confinement. We further find that, similar to other glass-forming liquids, the vibrational modes corresponding to the Boson peak are spatially extended and are related to transverse phonons found in the parent crystal, here ice Ih.
|
|
| 27. |
- Laksmono, Hartawan, et al.
(author)
-
Anomalous Behavior of the Homogeneous Ice Nucleation Rate in No-Man's Land
- 2015
-
In: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 6:14, s. 2826-2832
-
Journal article (peer-reviewed)abstract
- We present an analysis of ice nucleation kinetics from near-ambient pressure water as temperature decreases below the homogeneous limit T-H by cooling micrometer-sized droplets (microdroplets) evaporatively at 10(3)-10(4) K/s and probing the structure ultrafast using femtosecond pulses from the Linac Coherent Light Source (LCLS) free-electron X-ray laser. Below 232 K, we observed a slower nucleation rate increase with decreasing temperature than anticipated from previous measurements, which we suggest is due to the rapid decrease in water's diffusivity. This is consistent with earlier findings that microdroplets do not crystallize at <227 K, but vitrify at cooling rates of 10(6)-10(7) K/s. We also hypothesize that the slower increase in the nucleation rate is connected with the proposed fragile-to-strong transition anomaly in water.
|
|
| 28. |
- Nandakumar, Govind, et al.
(author)
-
Combined APOGEE-GALAH stellar catalogues using the Cannon
- 2022
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 513:1, s. 232-255
-
Journal article (peer-reviewed)abstract
- APOGEE and GALAH are two high resolution multi-object spectroscopic surveys that provide fundamental stellar parameters and multiple elemental abundance estimates for about half a million stars in the Milky Way. Both surveys observe in different wavelength regimes and use different data reduction pipelines leading to significant offsets and trends in stellar parameters and abundances for the common stars observed in both surveys. Such systematic differences/offsets in stellar parameters and abundances make it difficult to effectively utilize them to investigate Galactic abundance trends in spite of the unique advantage provided by their complementary sky coverage and different Milky Way components they observe. Hence, we use the Cannon data-driven method selecting a training set of 4418 common stars observed by both surveys. This enables the construction of two catalogues, one with the APOGEE-scaled and the other with the GALAH-scaled stellar parameters. Using repeat observations in APOGEE and GALAH, we find high precision in metallicity (∼0.02–0.4 dex) and alpha abundances (∼0.02–0.03 dex) for spectra with good signal-to-noise ratio (SNR > 80 for APOGEE and SNR > 40 for GALAH). We use open and globular clusters to validate our parameter estimates and find small scatter in metallicity (0.06 dex) and alpha abundances (0.03 dex) in APOGEE-scaled case. The final catalogues have been cross-matched with the Gaia EDR3 catalogue to enable their use to carry out detailed chemo-dynamic studies of the Milky Way from perspectives of APOGEE and GALAH.
|
|
| 29. |
- Nilsson, Anders, et al.
(author)
-
X-ray and simulation studies of water
- 2016
-
In: La Rivista del nuovo cimento della Società italiana di fisica. - 0393-697X .- 1826-9850. ; 39:5, s. 225-278
-
Journal article (peer-reviewed)abstract
- Here we present a picture that combines discussions regarding the thermodynamic anomalies in ambient and supercooled water with recent interpretations of X-ray spectroscopy and scattering data of water. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds, which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations, i.e. a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. The two local structures are connected to the liquid-liquid critical point hypothesis in supercooled water corresponding to high-density liquid (HDL) and low-density liquid (LDL). We demonstrate that the HDL local structure deviates from a tetrahedral coordination not only through a collapse of the 2nd shell but also through severe distortions around the 1st coordination shell.
|
|
| 30. |
- Pathak, Harshad, et al.
(author)
-
The structural validity of various thermodynamical models of supercooled water
- 2016
-
In: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 145:13
-
Journal article (peer-reviewed)abstract
- The thermodynamic response functions of water exhibit an anomalous increase upon cooling that becomes strongly amplified in the deeply supercooled regime due to structural fluctuations between disordered and tetrahedral local structures. Here, we compare structural data from recent x-ray laser scattering measurements of water at 1 bar and temperatures down to 227 K with structural properties computed for several different water models using molecular dynamics simulations. Based on this comparison, we critically evaluate four different thermodynamic scenarios that have been invoked to explain the unusual behavior of water. The critical point-free model predicts small variations in the tetrahedrality with decreasing temperature, followed by a stepwise change at the liquid-liquid transition around 228 K at ambient pressure. This scenario is not consistent with the experimental data that instead show a smooth and accelerated variation in structure from 320 to 227 K. Both the singularity-free model and ice coarsening hypothesis give trends that indirectly indicate an increase in tetrahedral structure with temperature that is too weak to be consistent with experiment. A model that includes an apparent divergent point (ADP) at high positive pressure, however, predicts structural development consistent with our experimental measurements. The terminology ADP, instead of the commonly used liquid-liquid critical point, is more general in that it focuses on the growing fluctuations, whether or not they result in true criticality. Extrapolating this model beyond the experimental data, we estimate that an ADP in real water may lie around 1500 ± 250 bars and 190 ± 6 K.
|
|
| 31. |
- Pfankuchen, Daniel Bastian, et al.
(author)
-
Heparin antagonizes cisplatin resistance of A2780 ovarian cancer cells by affecting the Wnt signaling pathway
- 2017
-
In: Oncotarget. - : IMPACT JOURNALS LLC. - 1949-2553. ; 8:40, s. 67553-67566
-
Journal article (peer-reviewed)abstract
- Low molecular weight heparin (LMWH), the guideline based drug for prophylaxis and treatment of cancer-associated thrombosis, was recently shown to sensitize cisplatin resistant A2780cis human ovarian cancer cells for cisplatin cytotoxicity upon 24 h pretreatment with 50 mu g x mL(-1) of the LMWH tinzaparin in vitro, equivalent to a therapeutic dosage. Thereby, LMWH induced sensitization by transcriptional reprogramming of A2780cis cells via not yet elucidated mechanisms that depend on cellular proteoglycans. Here we aim to illuminate the underlying molecular mechanisms of LMWH in sensitizing A2780cis cells for cisplatin. Using TCF/LEF luciferase promotor assay (Top/Flash) we show that resistant A2780cis cells possess a threefold higher Wnt signaling activity compared to A2780 cells. Furthermore, Wnt pathway blockade by FH535 leads to higher cisplatin sensitivity of A2780cis cells. Glypican-3 (GPC3) is upregulated in A2780cis cells in response to LMWH treatment, probably as counter-regulation to sustain the high Wnt activity against LMWH. Hence, LMWH reduces the cisplatin-induced rise in Wnt activity and TCF-4 expression in A2780cis cells, but keeps sensitive A2780 cells unaffected. Consequently, Wnt signaling pathway appears as primary target of LMWH in sensitizing A2780cis cells for cisplatin toxicity. Considering the outstanding role of LMWH in clinical oncology, this finding appears as promising therapeutic option to hamper chemoresistance.
|
|
| 32. |
- Quillen, Alice C., et al.
(author)
-
The GALAH survey : stellar streams and how stellar velocity distributions vary with Galactic longitude, hemisphere, and metallicity
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : OXFORD UNIV PRESS. - 0035-8711 .- 1365-2966. ; 478:1, s. 228-254
-
Journal article (peer-reviewed)abstract
- Using GALAH (GALactic Archaeology with HERMES) survey data of nearby stars, we look at how structure in the planar (u, v) velocity distribution depends on metallicity and on viewing direction within the Galaxy. In nearby stars with distance d less than or similar to 1 kpc, the Hercules stream is most strongly seen in higher metallicity stars [Fe/H] > 0.2. The Hercules stream peak v value depends on viewed galactic longitude, which we interpret as due to the gap between the stellar stream and more circular orbits being associated with a specific angular momentum value of about 16.40 km s(-1) kpc. The association of the gap with a particular angular momentum value supports a bar resonant model for the Hercules stream. Moving groups previously identified in Hipparcos (High Precision Parallax COllecting Satellite) observations are easiest to see in stars nearer than 250 pc, and their visibility and peak velocities in the velocity distributions depends on both viewing direction (galactic longitude and hemisphere) and metallicity. We infer that there is fine structure in local velocity distributions that varies over distances of a few hundred pc in the Galaxy.
|
|
| 33. |
- Roquet, Fabien, 1982, et al.
(author)
-
Unique thermal expansion properties of water key to the formation of sea ice on Earth
- 2022
-
In: Science Advances. - : American Association for the Advancement of Science (AAAS). - 2375-2548. ; 8:46
-
Journal article (peer-reviewed)abstract
- The formation of sea ice in polar regions is possible because a salinity gradient or halocline keeps the water col-umn stable despite intense cooling. Here, we demonstrate that a unique water property is central to the mainte-nance of the polar halocline, namely, that the thermal expansion coefficient (TEC) of seawater increases by one order of magnitude between polar and tropical regions. Using a fully coupled climate model, it is shown that, even with excess precipitations, sea ice would not form at all if the near-freezing temperature TEC was not well below its ocean average value. The leading order dependence of the TEC on temperature is essential to the coex-istence of the mid/low-latitude thermally stratified and the high-latitude sea ice-covered oceans that character-ize our planet. A key implication is that nonlinearities of water properties have a first-order impact on the global climate of Earth and possibly exoplanets.
|
|
| 34. |
- Ros, Katrin, et al.
(author)
-
Effect of nucleation on icy pebble growth in protoplanetary discs
- 2019
-
In: Astronomy and Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 629
-
Journal article (peer-reviewed)abstract
- Solid particles in protoplanetary discs can grow by direct vapour deposition outside of ice lines. The presence of microscopic silicate particles may nevertheless hinder growth into large pebbles, since the available vapour is deposited predominantly on the small grains that dominate the total surface area. Experiments on heterogeneous ice nucleation, performed to understand ice clouds in the Martian atmosphere, show that the formation of a new ice layer on a silicate surface requires a substantially higher water vapour pressure than the deposition of water vapour on an existing ice surface. In this paper, we investigate how the difference in partial vapour pressure needed for deposition of vapour on water ice versus heterogeneous ice nucleation on silicate grains influences particle growth close to the water ice line. We developed and tested a dynamical 1D deposition and sublimation model, where we include radial drift, sedimentation, and diffusion in a turbulent protoplanetary disc. We find that vapour is deposited predominantly on already ice-covered particles, since the vapour pressure exterior of the ice line is too low for heterogeneous nucleation on bare silicate grains. Icy particles can thus grow to centimetre-sized pebbles in a narrow region around the ice line, whereas silicate particles stay dust-sized and diffuse out over the disc. The inhibition of heterogeneous ice nucleation results in a preferential region for growth into planetesimals close to the ice line where we find large icy pebbles. The suppression of heterogeneous ice nucleation on silicate grains may also be the mechanism behind some of the observed dark rings around ice lines in protoplanetary discs, as the presence of large ice pebbles outside ice lines leads to a decrease in the opacity there.
|
|
| 35. |
- Schlesinger, Daniel, et al.
(author)
-
Evaporative cooling of microscopic water droplets in vacuo : Molecular dynamics simulations and kinetic gas theory
- 2016
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 144:12
-
Journal article (peer-reviewed)abstract
- In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics. (C) 2016 Author(s).
|
|
| 36. |
|
|
| 37. |
|
|
| 38. |
- Schlesinger, Daniel, 1982-, et al.
(author)
-
Molecular perspective on water vapor accommodation into ice and its dependence on temperature
- 2020
-
In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 124:51, s. 10879-10889
-
Journal article (peer-reviewed)abstract
- © 2020 American Chemical Society. Accommodation of vapor-phase water molecules into ice crystal surfaces is a fundamental process controlling atmospheric ice crystal growth. Experimental studies investigating the accommodation process with various techniques report widely spread values of the water accommodation coefficient on ice, αice, and the results on its potential temperature dependence are inconclusive. We run molecular dynamics simulations of molecules condensing onto the basal plane of ice Ih using the TIP4P/Ice empirical force field and characterize the accommodated state from this molecular perspective, utilizing the interaction energy, the tetrahedrality order parameter, and the distance below the instantaneous interface as criteria. Changes of the order parameter turn out to be a suitable measure to distinguish between the surface and bulk states of a molecule condensing onto the disordered interface. In light of the findings from the molecular dynamics, we discuss and re-analyze a recent experimental data set on αice obtained with an environmental molecular beam (EMB) setup [Kong, X.; et al. J. Phys. Chem. A 2014, 118 (22), 3973-3979] using kinetic molecular flux modeling, aiming at a more comprehensive picture of the accommodation process from a molecular perspective. These results indicate that the experimental observations indeed cannot be explained by evaporation alone. At the same time, our results raise the issue of rapidly growing relaxation times upon decreasing temperature, challenging future experimental efforts to cover relevant time scales. Finally, we discuss the relevance of the water accommodation coefficient on ice in the context of atmospheric cloud particle growth processes.
|
|
| 39. |
- Schlesinger, Daniel, 1982-
(author)
-
Molecular structure and dynamics of liquid water : Simulations complementing experiments
- 2015
-
Doctoral thesis (other academic/artistic)abstract
- Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. This thesis is concerned with different aspects of water and is written from a theoretical perspective. Simulation techniques are used to study structures and processes on the molecular level and to interpret experimental results. The evaporation kinetics of tiny water droplets is investigated in simulations with focus on the cooling process associated with evaporation. The temperature evolution of nanometer-sized droplets evaporating in vacuum is well described by the Knudsen theory of evaporation. The principle of evaporative cooling is used in experiments to rapidly cool water droplets to extremely low temperatures where water transforms into a highly structured low-density liquid in a continuous and accelerated fashion.For water at ambient conditions, a structural standard is established in form of a high precision radial distribution function as a result of x-ray diffraction experiments and simulations. Recent data even reveal intermediate range molecular correlations to distances of up to 17 Å in the bulk liquid.The barium fluoride (111) crystal surface has been suggested to be a template for ice formation because its surface lattice parameter almost coincides with that of the basal plane of hexagonal ice. Instead, water at the interface shows structural signatures of a high-density liquid at ambient and even at supercooled conditions.Inelastic neutron scattering experiments have shown a feature in the vibrational spectra of supercooled confined and protein hydration water which is connected to the so-called Boson peak of amorphous materials. We find a similar feature in simulations of bulk supercooled water and its emergence is associated with the transformation into a low-density liquid upon cooling.
|
|
| 40. |
- Schlesinger, Daniel, et al.
(author)
-
The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water
- 2016
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 145:8
-
Journal article (peer-reviewed)abstract
- We analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 angstrom. The second peak in the pair-distribution function at 4.5 angstrom is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 angstrom which strongly indicates a collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at similar to 13.2 angstrom exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 degrees C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of similar to 20 K.
|
|
| 41. |
- Schreck, Simon, et al.
(author)
-
Reabsorption of Soft X-Ray Emission at High X-Ray Free-Electron Laser Fluences
- 2014
-
In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 113:15, s. 153002-
-
Journal article (peer-reviewed)abstract
- We report on oxygen K-edge soft x-ray emission spectroscopy from a liquid water jet at the Linac Coherent Light Source. We observe significant changes in the spectral content when tuning over a wide range of incident x-ray fluences. In addition the total emission yield decreases at high fluences. These modifications result from reabsorption of x-ray emission by valence-excited molecules generated by the Auger cascade. Our observations have major implications for future x-ray emission studies at intense x-ray sources. We highlight the importance of the x-ray pulse length with respect to the core-hole lifetime.
|
|
| 42. |
- Sellberg, Jonas A., et al.
(author)
-
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature
- 2014
-
In: Nature. - : Springer Science and Business Media LLC. - 0028-0836 .- 1476-4687. ; 510:7505, s. 381-
-
Journal article (peer-reviewed)abstract
- Water has a number of anomalous physical properties, and some of these become drastically enhanced on supercooling below the freezing point. Particular interest has focused on thermodynamic response functions that can be described using a normal component and an anomalous component that seems to diverge at about 228 kelvin (refs 1-3). This has prompted debate about conflicting theories(4-12) that aim to explain many of the anomalous thermodynamic properties of water. One popular theory attributes the divergence to a phase transition between two forms of liquid water occurring in the 'no man's land' that lies below the homogeneous ice nucleation temperature (T-H) at approximately 232 kelvin(13) and above about 160 kelvin(14), and where rapid ice crystallization has prevented any measurements of the bulk liquid phase. In fact, the reliable determination of the structure of liquid water typically requires temperatures above about 250 kelvin(2,15). Water crystallization has been inhibited by using nanoconfinement(16), nanodroplets(17) and association with biomolecules(16) to give liquid samples at temperatures below T-H, but such measurements rely on nanoscopic volumes of water where the interaction with the confining surfaces makes the relevance to bulk water unclear(18). Here we demonstrate that femtosecond X-ray laser pulses can be used to probe the structure of liquid water in micrometre-sized droplets that have been evaporatively cooled(19-21) below TH. We find experimental evidence for the existence of metastable bulk liquid water down to temperatures of 227(-1)(+2) kelvin in the previously largely unexplored no man's land. We observe a continuous and accelerating increase in structural ordering on supercooling to approximately 229 kelvin, where the number of droplets containing ice crystals increases rapidly. But a few droplets remain liquid for about a millisecond even at this temperature. The hope now is that these observations and our detailed structural data will help identify those theories that best describe and explain the behaviour of water.
|
|
| 43. |
- Sharma, Sanjib, et al.
(author)
-
The GALAH Survey : dependence of elemental abundances on age and metallicity for stars in the Galactic disc
- 2022
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 510:1, s. 734-752
-
Journal article (peer-reviewed)abstract
- Using data from the GALAH survey, we explore the dependence of elemental abundances on stellar age and metallicity among Galactic disc stars. We find that the abundance of most elements can be predicted from age and [Fe/H] with an intrinsic scatter of about 0.03 dex. We discuss the possible causes for the existence of the abundance–age–metallicity relations. Using a stochastic chemical enrichment scheme that takes the volume of supernovae remnants into account, we show the intrinsic scatter is expected to be small, about 0.05 dex or even smaller if there is additional mixing in the ISM. Elemental abundances show trends with both age and metallicity and the relationship is well described by a simple model in which the dependence of abundance ([X/Fe]) on age and [Fe/H] are additively separable. Elements can be grouped based on the direction of their abundance gradient in the (age,[Fe/H]) plane and different groups can be roughly associated with three distinct nucleosynthetic production sites, the exploding massive stars, the exploding white dwarfs, and the AGB stars. However, the abundances of some elements, like Co, La, and Li, show large scatter for a given age and metallicity, suggesting processes other than simple Galactic chemical evolution are at play. We also compare the abundance trends of main-sequence turn-off (MSTO) stars against that of giants, whose ages were estimated using asteroseismic information from the K2 mission. For most elements, the trends of MSTO stars are similar to that of giants. The existence of abundance relations implies that we can estimate the age and birth radius of disc stars, which is important for studying the dynamic and chemical evolution of the Galaxy.
|
|
| 44. |
- Simpson, Jeffrey D., et al.
(author)
-
The GALAH survey : co-orbiting stars and chemical tagging
- 2019
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 482:4, s. 5302-5315
-
Journal article (peer-reviewed)abstract
- We present a study using the second data release of the GALAH survey of stellar parameters and elemental abundances of 15 pairs of stars identified by Oh et al. They identified these pairs as potentially co-moving pairs using proper motions and parallaxes from Gaia DR1. We find that 11 very wide (>1 pc) pairs of stars do in fact have similar Galactic orbits, while a further four claimed co-moving pairs are not truly co-orbiting. Eight of the 11 co-orbiting pairs have reliable stellar parameters and abundances, and we find that three of those are quite similar in their abundance patterns, while five have significant [Fe/H] differences. For the latter, this indicates that they could be co-orbiting because of the general dynamical coldness of the thin disc, or perhaps resonances induced by the Galaxy, rather than a shared formation site. Stars such as these, wide binaries, debris of past star formation episodes, and coincidental co-orbiters, are crucial for exploring the limits of chemical tagging in the Milky Way.
|
|
| 45. |
- Simpson, Jeffrey D., et al.
(author)
-
The GALAH survey : accreted stars also inhabit the Spite plateau
- 2021
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 507:1, s. 43-54
-
Journal article (peer-reviewed)abstract
- The European Space Agency (ESA) Gaia mission has enabled the remarkable discovery that a large fraction of the stars near the solar neighbourhood are debris from a single in-falling system, the so-called Gaia-Sausage-Enceladus (GSE). This discovery provides astronomers for the first time with a large cohort of easily observable, unevolved stars that formed in a single extragalactic environment. Here we use these stars to investigate the ‘Spite plateau’ – the near-constant lithium abundance observed in unevolved metal-poor stars across a wide range of metallicities (−3 < [Fe/H] < −1). Our aim is to test whether individual galaxies could have different Spite plateaus – e.g. the interstellar medium could be more depleted in lithium in a lower galactic mass system due to it having a smaller reservoir of gas. We identified 93 GSE dwarf stars observed and analysed by the GALactic Archaeology with HERMES (GALAH) survey as part of its Data Release 3 (DR3). Orbital actions were used to select samples of GSE stars, and comparison samples of halo and disc stars. We find that the GSE stars show the same lithium abundance as other likely accreted stars and in situ Milky Way stars. Formation environment leaves no imprint on lithium abundances. This result fits within the growing consensus that the Spite plateau, and more generally the ‘cosmological lithium problem’ – the observed discrepancy between the amount of lithium in warm, metal-poor dwarf stars in our Galaxy, and the amount of lithium predicted to have been produced by big bang nucleosynthesis – is the result of lithium depletion processes within stars.
|
|
| 46. |
- Skinner, Lawrie B., et al.
(author)
-
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
- 2013
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 138:7
-
Journal article (peer-reviewed)abstract
- Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each of these measurements represents a significant development of the x-ray diffraction technique applied to the study of liquid water. Sources of uncertainty from statistical noise, Q-range, Compton scattering, and self-scattering are discussed. The oxygen-hydrogen contribution to the measured x-ray scattering pattern was subtracted using literature data to yield an experimental determination, with error bars, of the oxygen-oxygen pair-distribution function, g(OO)(r), which essentially describes the distribution of molecular centers. The extended Q-range and low statistical noise of these measurements has significantly reduced truncation effects and related errors in the g(OO)(r) functions obtained. From these measurements and error analysis, the position and height of the nearest neighbor maximum in g(OO)(r) were found to be 2.80(1) angstrom and 2.57(5) respectively. Numerical data for the coherent differential x-ray scattering cross-section I-X(Q), the oxygen-oxygen structure factor S-OO(Q), and the derived g(OO)(r) are provided as benchmarks for calibrating force-fields for water.
|
|
| 47. |
- Tsironi, Ifigeneia, et al.
(author)
-
Brine rejection and hydrate formation upon freezing of NaCl aqueous solutions
- 2020
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 22:14, s. 7625-7632
-
Journal article (peer-reviewed)abstract
- Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. In this study, we investigate the freezing process of NaCl solutions using a combination of X-ray diffraction and molecular dynamics simulations (MD) for different salt-water concentrations, ranging from seawater conditions to saturation. A linear superposition model reproduces well the brine rejection due to hexagonal ice Ih formation and allows us to quantify the fraction of ice and brine. Furthermore, upon cooling at T = 233 K, we observe the formation of NaCl center dot 2H(2)O hydrates (hydrohalites), which coexist with ice Ih. MD simulations are utilized to model the formation of NaCl crystal hydrates. From the simulations, we estimate that the salinity of the newly produced ice is 0.5% mass percent (m/m) due to ion inclusions, which is within the salinity limits of fresh water. In addition, we show the effect of ions on the local ice structure using the tetrahedrality parameter and follow the crystallite formation using the ion coordination parameter and cluster analysis.
|
|
| 48. |
- Waluyo, Iradwikanari, et al.
(author)
-
A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy
- 2014
-
In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 140:24, s. 244506-
-
Journal article (peer-reviewed)abstract
- X-ray absorption spectroscopy measured in transmission mode was used to study the effect of alkali and halide ions on the hydrogen-bonding (H-bonding) network of water. Cl- and Br- are shown to have insignificant effect on the structure of water while I-locally weakens the H-bonding, as indicated by a sharp increase of the main-edge feature in the x-ray absorption spectra. All alkali cations act as structure-breakers in water, weakening the H-bonding network. The spectral changes are similar to spectra of high density ices where the 2nd shell has collapsed due to a break-down of the tetrahedral structures, although here, around the ions, the breakdown of the local tetrahedrality is rather due to non-directional H-bonding to the larger anions. In addition, results from temperature-dependent x-ray Raman scattering measurements of NaCl solution confirm the H-bond breaking effect of Na+ and the effect on the liquid as similar to an increase in temperature.
|
|
| 49. |
- Zucker, Daniel B., et al.
(author)
-
The GALAH Survey : No Chemical Evidence of an Extragalactic Origin for the Nyx Stream
- 2021
-
In: Astrophysical Journal Letters. - : American Astronomical Society. - 2041-8205 .- 2041-8213. ; 912:2
-
Journal article (peer-reviewed)abstract
- The results from the ESA Gaia astrometric mission and deep photometric surveys have revolutionized our knowledge of the Milky Way. There are many ongoing efforts to search these data for stellar substructure to find evidence of individual accretion events that built up the Milky Way and its halo. One of these newly identified features, called Nyx, was announced as an accreted stellar stream traveling in the plane of the disk. Using a combination of elemental abundances and stellar parameters from the GALAH and Apache Point Observatory Galactic Evolution Experiment (APOGEE) surveys, we find that the abundances of the highest likelihood Nyx members are entirely consistent with membership of the thick disk, and inconsistent with a dwarf galaxy origin. We conclude that the postulated Nyx stream is most probably a high-velocity component of the Milky Way's thick disk. With the growing availability of large data sets including kinematics, stellar parameters, and detailed abundances, the probability of detecting chance associations increases, and hence new searches for substructure require confirmation across as many data dimensions as possible.
|
|
| 50. |
- Zwitter, Tomaz, et al.
(author)
-
The GALAH survey : accurate radial velocities and library of observed stellar template spectra
- 2018
-
In: Monthly notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 0035-8711 .- 1365-2966. ; 481:1, s. 645-654
-
Journal article (peer-reviewed)abstract
- GALAH is a large-scale magnitude-limited southern stellar spectroscopic survey. Its second data release (GALAH DR2) provides values of stellar parameters and abundances of 23 elements for 342 682 stars (Buder et al.). Here we add a description of the public release of radial velocities with a typical accuracy of 0.1 km s(-1) for 336 215 of these stars, achievable due to the large wavelength coverage, high resolving power, and good signal-to-noise ratio of the observed spectra, but also because convective motions in stellar atmosphere and gravitational redshift from the star to the observer are taken into account. In the process we derive medians of observed spectra that are nearly noiseless, as they are obtained from between 100 and 1116 observed spectra belonging to the same bin with a width of 50 K in temperature, 0.2 dex in gravity, and 0.1 dex in metallicity. Publicly released 1181 median spectra have a resolving power of 28 000 and trace the well-populated stellar types with metallicities between -0.6 and +0.3. Note that radial velocities from GALAH are an excellent match to the accuracy of velocity components along the sky plane derived by Gaia for the same stars. The level of accuracy achieved here is adequate for studies of dynamics within stellar clusters, associations, and streams in the Galaxy. So it may be relevant for studies of the distribution of dark matter.
|
|
