Pressure gradients in molecular dynamics simulations of nano-confined fluid flow

Ein detailliertes Verständnis des Verhaltens von Schmierstoffen in engen Spalten ist für eine Reihe von medizinischen und industriellen Anwendungen entscheidend. Die hydrodynamischen Grundgleichungen bieten genaue Lösungen, sofern die kontaktierenden Körper ausreichend weit voneinander entfernt sind. Unter extremen Belastungsbedingungen werden jedoch Abweichungen von den Navier-Stokes-Fourier-Gleichungen beobachtet. Dies liegt hauptsächlich an der Bedeutung atomare Effekte, die eine homogenisierte Betrachtung im Rahmen von Kontinuumstheorien nicht mehr erlauben, sodass die Flüssigkeit als Ansammlung diskreter Partikel behandelt werden muss. Der multiskalige Charakter des Problems wird im Bereich der Grenzreibung umso deutlicher. In diesem Regime wird das Schmiermittel durch Druckgradienten angetrieben, die sich aus der Variation der Spalthöhe zwischen den kontaktierenden Körpern ergeben. In der atomistischen Modellierung werden üblicherweise Nichtgleichgewichts-Molekulardynamik (NEMD) Simulationen periodischer, repräsentativer Volumenelemente (RVE) verwendet, bei denen der Schmierfilm von flachen Wänden eingeschlossen wird. Aufgrund der Periodizität stellt das Einstellen von Druckgradienten in solchen Modellen eine Hürde dar. In dieser Arbeit wurde die ``Pump\u27\u27-Methode entwickelt, um Druckgradienten in periodischen Systemen einzuführen, indem eine lokale Störung aufgebracht wird, die unter Einhaltung der Impulserhaltung einen druckgetriebenen Fluss des Schmiermittels induziert. Dabei kann sowohl der Massenfluss als auch der Druckgradient, durch Festlegen atomarer Kräfte, als unabhängige Variable gewählt werden. Die Methode wurde für kompressible Fluide mit unterschiedlichen Benetzungseigenschaften und in Verbindung mit verschiedenen Thermostat-Strategien getestet. Dabei werden die thermodynamischen Feldgrößen Druck, Temperatur und Geschwindigkeit des Schmierstoffs in Spalthöhen bis zu drei Moleküldurchmessern gemessen. Die Pump-Methode kann auf Kanäle beliebiger Geometrie angewendet werden, was die Anwendung zur Untersuchung hydrodynamischer Kavitation ermöglicht -- ein Phänomen, welches in der Natur allgegenwärtig ist, jedoch auf molekularer Ebene bisher kaum untersucht wurde. Dazu wurde die Kanalgeometrie anhand einer Sensitivitätsanalyse optimiert. Anschließend wurde die Lebensdauer der Kavitationsblasen, sowie deren Wachstum und Zusammenbruch mit den theoretischen, hydrodynamischen Vorhersagen verglichen. Im Rahmen eines Multiskalenansatzes für Schmierungsprobleme kann die Pump-Methode zur Einstellung der Randbedingungen eines molekularen Systems im Einklang mit Kontinuumssimulationen verwendet werden

EVOLUTION OF THE SUBCONTINENTAL LITHOSPHERE DURING MESOZOIC TETHYAN RIFTING: CONSTRAINTS FROM THE EXTERNAL LIGURIAN MANTLE SECTION (NORTHERN APENNINE, ITALY)

Our study is focussed on mantle bodies from the External Ligurian ophiolites, within the Monte Gavi and Monte Sant'Agostino areas. Here, two distinct pyroxenite-bearing mantle sections were recognized, mainly based on their plagioclase-facies evolution. The Monte Gavi mantle section is nearly undeformed and records reactive melt infiltration under plagioclase-facies conditions. This process involved both peridotites (clinopyroxene-poor lherzolites) and enclosed spinel pyroxenite layers, and occurred at 0.7–0.8 GPa. In the Monte Gavi peridotites and pyroxenites, the spinel-facies clinopyroxene was replaced by Ca-rich plagioclase and new orthopyroxene, typically associated with secondary clinopyroxene. The reactive melt migration caused increase of TiO2 contents in relict clinopyroxene and spinel, with the latter also recording a Cr2O3 increase. In the Monte Gavi peridotites and pyroxenites, geothermometers based on slowly diffusing elements (REE and Y) record high temperature conditions (1200-1250 °C) related to the melt infiltration event, followed by subsolidus cooling until ca. 900°C. The Monte Sant'Agostino mantle section is characterized by widespread ductile shearing with no evidence of melt infiltration. The deformation recorded by the Monte Sant'Agostino peridotites (clinopyroxene-rich lherzolites) occurred at 750–800 °C and 0.3–0.6 GPa, leading to protomylonitic to ultramylonitic textures with extreme grain size reduction (10–50 μm). Compared to the peridotites, the enclosed pyroxenite layers gave higher temperature-pressure estimates for the plagioclase-facies re-equilibration (870–930 °C and 0.8–0.9 GPa). We propose that the earlier plagioclase crystallization in the pyroxenites enhanced strain localization and formation of mylonite shear zones in the entire mantle section. We subdivide the subcontinental mantle section from the External Ligurian ophiolites into three distinct domains, developed in response to the rifting evolution that ultimately formed a Middle Jurassic ocean-continent transition: (1) a spinel tectonite domain, characterized by subsolidus static formation of plagioclase, i.e. the Suvero mantle section (Hidas et al., 2020), (2) a plagioclase mylonite domain experiencing melt-absent deformation and (3) a nearly undeformed domain that underwent reactive melt infiltration under plagioclase-facies conditions, exemplified by the the Monte Sant'Agostino and the Monte Gavi mantle sections, respectively. We relate mantle domains (1) and (2) to a rifting-driven uplift in the late Triassic accommodated by large-scale shear zones consisting of anhydrous plagioclase mylonites. Hidas K., Borghini G., Tommasi A., Zanetti A. & Rampone E. 2021. Interplay between melt infiltration and deformation in the deep lithospheric mantle (External Liguride ophiolite, North Italy). Lithos 380-381, 105855

Impact of geogenic degassing on C-isotopic composition of dissolved carbon in karst systems of Greece

The Earth C-cycle is complex, where endogenic and exogenic sources are interconnected, operating in a multiple spatial and temporal scale (Lee et al., 2019). Non-volcanic CO2 degassing from active tectonic structures is one of the less defined components of this cycle (Frondini et al., 2019). Carbon mass-balance (Chiodini et al., 2000) is a useful tool to quantify the geogenic carbon output from regional karst hydrosystems. This approach has been demonstrated for central Italy and may be valid also for Greece, due to the similar geodynamic settings. Deep degassing in Greece has been ascertained mainly at hydrothermal and volcanic areas, but the impact of geogenic CO2 released by active tectonic areas has not yet been quantified. The main aim of this research is to investigate the possible deep degassing through the big karst aquifers of Greece. Since 2016, 156 karst springs were sampled along most of the Greek territory. To discriminate the sources of carbon, the analysis of the isotopic composition of carbon was carried out. δ13CTDIC values vary from -16.61 to -0.91‰ and can be subdivided into two groups characterized by (a) low δ13CTDIC, and (b) intermediate to high δ13CTDIC with a threshold value of -6.55‰. The composition of the first group can be related to the mixing of organic-derived CO2 and the dissolution of marine carbonates. Springs of the second group, mostly located close to Quaternary volcanic areas, are linked to possible carbon input from deep sources

Impact of Etna’s volcanic emission on major ions and trace elements composition of the atmospheric deposition

Mt. Etna, on the eastern coast of Sicily (Italy), is one of the most active volcanoes on the planet and it is widely recognized as a big source of volcanic gases (e.g., CO2 and SO2), halogens, and a lot of trace elements, to the atmosphere in the Mediterranean region. Especially during eruptive periods, Etna’s emissions can be dispersed over long distances and cover wide areas. A group of trace elements has been recently brought to attention for their possible environmental and human health impacts, the Technology-critical elements. The current knowledge about their geochemical cycles is still scarce, nevertheless, recent studies (Brugnone et al., 2020) evidenced a contribution from the volcanic activity for some of them (Te, Tl, and REE). In 2021, in the framework of the research project “Pianeta Dinamico”, by INGV, a network of 10 bulk collectors was implemented to collect, monthly, atmospheric deposition samples. Four of these collectors are located on the flanks of Mt. Etna, other two are in the urban area of Catania and three are in the industrial area of Priolo, all most of the time downwind of the main craters. The last one, close to Cesarò (Nebrodi Regional Park), represents the regional background. The research aims to produce a database on major ions and trace element compositions of the bulk deposition and here we report the values of the main physical-chemical parameters and the deposition fluxes of major ions and trace elements from the first year of research. The pH ranged from 3.1 to 7.7, with a mean value of 5.6, in samples from the Etna area, while it ranged between 5.2 and 7.6, with a mean value of 6.4, in samples from the other study areas. The EC showed values ranging from 5 to 1032 μS cm-1, with a mean value of 65 μS cm-1. The most abundant ions were Cl- and SO42- for anions, Na+ and Ca+ for cations, whose mean deposition fluxes, considering all sampling sites, were 16.6, 6.8, 8.4, and 6.0 mg m-2 d, respectively. The highest deposition fluxes of volcanic refractory elements, such as Al, Fe, and Ti, were measured in the Etna’s sites, with mean values of 948, 464, and 34.3 μg m-2 d-1, respectively, higher than those detected in the other sampling sites, further away from the volcanic source (26.2, 12.4, 0.5 μg m-2 d-1, respectively). The same trend was also observed for volatile elements of prevailing volcanic origin, such as Tl (0.49 μg m-2 d-1), Te (0.07 μg m-2 d-1), As (0.95 μg m-2 d-1), Se (1.92 μg m-2 d-1), and Cd (0.39 μg m-2 d-1). Our preliminary results show that, close to a volcanic area, volcanic emissions must be considered among the major contributors of ions and trace elements to the atmosphere. Their deposition may significantly impact the pedosphere, hydrosphere, and biosphere and directly or indirectly human health

The Twenty-Fifth Lunar and Planetary Science Conference. Part 1: A-G

Papers from the conference are presented, and the topics covered include the following: planetary geology, meteorites, planetary composition, meteoritic composition, planetary craters, lunar craters, meteorite craters, petrology, petrography, volcanology, planetary crusts, geochronology, geomorphism, mineralogy, lithology, planetary atmospheres, impact melts, volcanoes, planetary evolution, tectonics, planetary mapping, asteroids, comets, lunar soil, lunar rocks, lunar geology, metamorphism, chemical composition, meteorite craters, and planetary mantles

The Twenty-Fifth Lunar and Planetary Science Conference. Part 3: P-Z

Various papers on lunar and planetary science are presented, covering such topics as: impact craters, tektites, lunar geology, lava flow, geodynamics, chondrites, planetary geology, planetary surfaces, volcanology, tectonics, topography, regolith, metamorphic rock, geomorphology, lunar soil, geochemistry, petrology, cometary collisions, geochronology, weathering, and meteoritic composition