On the atomic structure of cocaine in solution

Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in aqueous solutions. Both the observed conformation and hydration of cocaine appear to contribute to its ability to cross hydrophobic layers afforded by the BBB, as the average conformation yields a structure which might allow cocaine to shield its hydrophilic regions from a lipophilic environment. Specifically, the carbonyl oxygens and amine group on cocaine, on average, form ~5 bonds with the water molecules in the surrounding solvent, and the top 30% of water molecules within 4 Å of cocaine are localized in the cavity formed by an internal hydrogen bond within the cocaine molecule. This water mediated internal hydrogen bonding suggests a mechanism of interaction between cocaine and the BBB that negates the need for deprotonation prior to interaction with the lipophilic portions of this barrier. This finding also has important implications for understanding how neurologically active molecules are able to interact with both the blood stream and BBB and emphasizes the use of structural measurements in solution in order to understand important biological function.Peer ReviewedPostprint (author's final draft

The characteristics of environmental particulate matter in the urban area of Beijing, China, during the 2008 Olympic Games

Atmospheric particulate matter (PM) and street dust samples from the Chaoyang District of eastern Beijing were studied over a period encompassing the 2008 Beijing Olympic Games. PM10 concentration data are combined with trajectory clustering and potential source contribution function (PSCF) methods to identify the principal transport pathways. Sources for high-concentration aerosol events and airflow from the surrounding Hebei Province and Shandong Province to the southeast are found to exert the most significant external influence on Beijing's air quality. China undertook a number of initiatives to improve air quality for the Olympic Games and we show that PM10 concentrations and magnetic susceptibility were significantly lower during the Olympic period compared to the pre-Olympic period confirming that controlling local sources in Beijing and shutting factories in surrounding provinces substantially improved air quality. On short timescales PM10 shows an inverse correlation to relative humidity and hence precipitation which acts to improve air quality. Atmospheric PM and street dust remained high through the Olympic period probably due in part to redistribution of historical sources and implying that the aim of zero pollution is not achievable in the short term. Analysis of the heavy metal content in both PM and street dust identifies consistently high values of Zn, with Pb relatively higher in the PM; a primary source in vehicular emissions therefore seems likely. Copyright (C) 2016 Turkish National Committee for Air Pollution Research and Control. Production and hosting by Elsevier B.V. All rights reserved.West Light Foundation of CAS [XBBS201302]; National Natural Science Foundation of China [40525013]SCI(E)ARTICLE1141-148

Comparison of Thermal and Microwave Paleointensity Estimates in Specimens Displaying Non‐Ideal Behavior in Thellier‐Style Paleointensity Experiments

Determining the strength of the ancient geomagnetic field is vital to our understanding of the core and geodynamo but obtaining reliable measurements of the paleointensity is fraught with difficulties. Over a quarter of magnetic field strength estimates within the global paleointensity database from 0‐5 Ma come from Hawaiʻi. Two previous studies on the SOH1 drill core gave inconsistent, apparently method‐dependent paleointensity estimates, with an average difference of 30%. The paleointensity methods employed in the two studies differed both in demagnetization mechanism (thermal or microwave radiation) and Thellier‐style protocol (perpendicular and Original Thellier protocols) – both variables that could cause the strong differences in the estimates obtained. Paleointensity experiments have therefore been conducted on 79 specimens using the previously untested combinations of Thermal‐Perpendicular and Microwave‐Original Thellier methods to analyze the effects of demagnetization mechanism and protocol in isolation. We find that, individually, neither demagnetization mechanism nor protocol entirely explains the differences in paleointensity estimates. Specifically, we found that non‐ideal multi‐domain‐like effects are enhanced using the Original Thellier protocol (independent of demagnetization mechanism), often resulting in paleointensity overestimation. However, we also find evidence, supporting recent findings from the 1960 Kilauea lava flow, that Microwave‐Perpendicular experiments performed without pTRM checks can produce underestimates of the paleointensity due to unaccounted‐for sample alteration at higher microwave powers. Together, these findings support that the true paleointensities fall between the estimates previously published and emphasize the need for future studies (thermal or microwave) to use protocols with both pTRM checks and a means of detecting non‐ideal grain effects

Advancing Precambrian palaeomagnetism with the PALEOMAGIA and PINT(_QPI) databases.

State-of-the-art measurements of the direction and intensity of Earth's ancient magnetic field have made important contributions to our understanding of the geology and palaeogeography of Precambrian Earth. The PALEOMAGIA and PINT(QPI) databases provide thorough public collections of important palaeomagnetic data of this kind. They comprise more than 4,100 observations in total and have been essential in supporting our international collaborative efforts to understand Earth's magnetic history on a timescale far longer than that of the present Phanerozoic Eon. Here, we provide an overview of the technical structure and applications of both databases, paying particular attention to recent improvements and discoveries

Elevated paleomagnetic dispersion at Saint Helena suggests long-lived anomalous behavior in the South Atlantic.

Earth's magnetic field is presently characterized by a large and growing anomaly in the South Atlantic Ocean. The question of whether this region of Earth's surface is preferentially subject to enhanced geomagnetic variability on geological timescales has major implications for core dynamics, core-mantle interaction, and the possibility of an imminent magnetic polarity reversal. Here we present paleomagnetic data from Saint Helena, a volcanic island ideally suited for testing the hypothesis that geomagnetic field behavior is anomalous in the South Atlantic on timescales of millions of years. Our results, supported by positive baked contact and reversal tests, produce a mean direction approximating that expected from a geocentric axial dipole for the interval 8 to 11 million years ago, but with very large associated directional dispersion. These findings indicate that, on geological timescales, geomagnetic secular variation is persistently enhanced in the vicinity of Saint Helena. This, in turn, supports the South Atlantic as a locus of unusual geomagnetic behavior arising from core-mantle interaction, while also appearing to reduce the likelihood that the present-day regional anomaly is a precursor to a global polarity reversal

Paleointensity.org: An Online, Open Source, Application for the Interpretation of Paleointensity Data

AbstractPaleointensity.org is an online, open source, application to analyze paleointensity data produced by the most common paleointensity techniques. Our application currently supports four different methods: thermal Thellier (all variations), microwave Thellier, pseudo‐Thellier, and the multispecimen protocol. Data can be imported using a variety of input file formats such as ThellierTool files, the generic PmagPy file format, and a number of lab‐specific formats. The data for the individual paleointensity methods are visualized by the relevant graphs and parameters, which are updated dynamically while interpreting the data. Beyond manual interpretation, Paleointensity.org features an autointerpreter for specimen level Thellier‐type data. Interpretations and data can be exported to csv and MagIC files. Moreover, it is possible to export the local storage containing all data, saved interpretations, and settings. This file can be shared among researchers or attached to a paper as supporting information. Because of its many features and ease of use, Paleointensity.org is a major step forward in enhancing an open paleomagnetic community in which data can be shared, checked, and reused in line with the findable, accessible, interoperable, and reusable data principles.</jats:p

Palaeomagnetic field intensity measurements from the 2.6 Ga Yandinilling dyke swarm (Western Australia)

SUMMARY Precambrian palaeointensity measurements provide fundamental constraints on the evolution of the deep Earth. Core evolution models predict trends in dipole moment on billion-year timescales that can be tested by palaeomagnetic records. Here, we report new palaeointensity results from the recently identified ∼2.62 Ga Yandinilling dyke swarm of the Yilgarn Craton, Western Australia, and consider them alongside published measurements spanning 500 Myr across the late Archaean to earliest Proterozoic. Rock magnetic and scanning electron microscopy analysis confirm that the magnetic mineralogy is fine-grained magnetite, appearing mostly as exsolved lamellae with ilmenite. Six sites produced acceptable palaeointensity estimates from thermal and microwave IZZI protocol Thellier experiments and from double-heating technique Shaw experiments. These site mean values of 9–26 µT translate to virtual dipole moments of 11–44 ZAm2 that are considerably lower than today's dipole moment of ∼80 ZAm2 and the value predicted for this time period by some thermal evolution models. Their average (median = 41 ZAm2) is, however, similar to the long-term average during both of the intervals 2300–2800 Ma (median = 44 ZAm2; N = 103) and 10–500 Ma (median 41 ZAm2; N = 997). While there is little evidence for a substantial net change in average dipole moment between the late Archaean and Phanerozoic, there is preliminary evidence that its variance has increased between the two intervals. This lower variance more than two billion years ago supports the idea that the geodynamo, even while not producing a stronger magnetic field, was more stable on average at the Archaean–Proterozoic transition than it is today.</jats:p

The Origin and Evolution of Magnetic Fabrics in Mafic Sills

Studying extinct volcanoes where erosion has exposed dykes and sills provides direct access to the fossil remnants of magma movement, however, linking crystallized magma to emplacement dynamics is challenging. This study investigates how magma flow varies across the thickness of a thin (6 m thick) mafic sill. We use a high-resolution sampling regime to measure micro-scale variations in magnetic anisotropy, which is associated with the orientation of the magnetic particles present within the crystalline rock. Fieldwork was conducted on exposed sills of the British and Irish Palaeogene Igneous Province, Isle of Skye, Scotland. Here Jurassic sedimentary rocks have been intruded by a series of sills, of picrite to crinanite composition, from the Little Minch Sill Complex (c.60 Ma). Anisotropy of magnetic susceptibility (AMS) and anisotropy of anhysteretic remanent magnetization (AARM) signals have been used to separate a crinanite sill into distinct magnetic groupings. We identified two AMS groups (the upper and lower sill margins, and the central region) and four AARM groups (the lower margin, the middle region, a region just below the upper margin, and the upper margin). Both AMS and AARM signals originate from titanomagnetite of multi-domain or vortex-state to single-domain sized grains, respectively. The AMS and AARM fabrics are aligned with each other in the margin regions preserving a history of magma flow toward the North during initial emplacement. However, in the sill interior the magnetic fabrics are oblique to each other, thus reflecting multiple origins. We suggest the AMS fabrics have recorded magma flow during sill growth, and AARM fabrics have recorded melt percolation flow as the interstitial melt migrated upward through a solidifying crystal mush. We demonstrate that when AMS and AARM are used in combination they enable a detailed understanding of magma flow and solidification dynamics to be obtained, from initial emplacement to solidification. Overall, our detailed sampling and analysis indicates that magnetic fabrics can be highly variable over small distances, supporting the suggestion of horizontal flow restriction and propagation path migration within growing sills, and that previous reports of magma flow and solidification dynamics based on under-sampled bodies may require reconsideration