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We revisit the numerical solutions of vibrational eigenstates of weakly bound homonuclear and heteronuclear noble gas pairs by applying a Fortran program based on the Numerov method. The harmonic, Lennard-Jones (LJ), Morse, Tang-Toennies (TT), and Improved Lennard-Jones (ILJ) potential models have been implemented to represent the potential energy curves (PECs). The obtained vibrational energies spectrum was tested on the experimental data and accurate ab initio calculations at CCSD(T)/CBS level. The vibrational eigenvalues and eigenfunctions can be reproduced accurately within the ILJ potential model. Moreover, considering the calculated lifetime of van der Waals (vdW) complexes, the implementation of ILJ rather than standard LJ potential model has a significant impact on the systems dynamics by providing more representative atomic trajectories when the function is incorporated in force fields for molecular dynamics (MD) simulations. Overall, the ILJ function is the best suited potential model for the representation of vibrational motions and the determination of vibrational energy levels of weakly bound systems, both at equilibrium and non-equilibrium conditions.

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Despite recent progress, ischemic heart disease poses a persistent global challenge, driving significant morbidity and mortality. The pursuit of therapeutic solutions has led to the emergence of strategies such as ischemic preconditioning, postconditioning, and remote conditioning to shield the heart from myocardial ischemia/reperfusion injury (MIRI). These ischemic conditioning approaches, applied before, after, or at a distance from the affected organ, inspire future therapeutic strategies, including pharmacological conditioning. Gasotransmitters, comprising nitric oxide, hydrogen sulfide, sulfur dioxide, and carbon monoxide, play pivotal roles in physiological and pathological processes, exhibiting shared features such as smooth muscle relaxation, antiapoptotic effects, and anti-inflammatory properties. Despite potential risks at high concentrations, physiological levels of gasotransmitters induce vasorelaxation and promote cardioprotective effects. Noble gases, notably argon, helium, and xenon, exhibit organ-protective properties by reducing cell death, minimizing infarct size, and enhancing functional recovery in post-ischemic organs. The protective role of noble gases appears to hinge on their modulation of molecular pathways governing cell survival, leading to both pro- and antiapoptotic effects. Among noble gases, helium and xenon emerge as particularly promising in the field of cardioprotection. This overview synthesizes our current understanding of the roles played by gasotransmitters and noble gases in the context of MIRI and cardioprotection. In addition, we underscore potential future developments involving the utilization of noble gases and gasotransmitter donor molecules in advancing cardioprotective strategies.

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This work originated from the demand presented by an electric power transmission company and addresses a possible solution for the sector by exploring alternatives to extend the flight time of drones in the inspection of transmission lines. This original article demonstrates the use of the electromagnetic field of a transmission line to generate useful electrical power at the terminals of a bulb containing argon gas. It is an unprecedented application in power transmission. In this work, the tests based on a proof of concept are documented, where the results obtained were satisfactory and still allowed to connect an LED through the constructed arrangement. It is observed that the continuity of this research can provide scalability for applications whose main source of ion excitation is given from the energy dissipated as electric field loss in high-voltage lines.

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Single-atom dynamics of noble-gas elements have been investigated using time-resolved transmission electron microscopy (TEM), with direct observation providing for a deeper understanding of chemical bonding, reactivity, and states of matter at the nanoscale. We report on a nanoscale system consisting of endohedral fullerenes encapsulated within single-walled carbon nanotubes ((Kr@C60)@SWCNT), capable of the delivery and release of krypton atoms on-demand, via coalescence of host fullerene cages under the action of the electron beam (in situ) or heat (ex situ). The state and dynamics of Kr atoms were investigated by energy dispersive X-ray spectroscopy (EDS), electron energy loss spectroscopy (EELS), and X-ray photoelectron spectroscopy (XPS). Kr atom positions were measured precisely using aberration-corrected high-resolution TEM (AC-HRTEM), aberration-corrected scanning TEM (AC-STEM), and single-atom spectroscopic imaging (STEM-EELS). The electron beam drove the formation of 2Kr@C120 capsules, in which van der Waals Kr2 and transient covalent [Kr2]+ bonding states were identified. Thermal coalescence led to the formation of longer coalesced nested nanotubes containing more loosely bound Krn chains (n = 3-6). In some instances, delocalization of Kr atomic positions was confirmed by STEM analysis as the transition to a one-dimensional (1D) gas, as Kr atoms were constrained to only one degree of translational freedom within long, well-annealed, nested nanotubes. Such nested nanotube structures were investigated by Raman spectroscopy. This material represents a highly compressed and dimensionally constrained 1D gas stable under ambient conditions. Direct atomic-scale imaging has revealed elusive bonding states and a previously unseen 1D gaseous state of matter of this noble gas element, demonstrating TEM to be a powerful tool in the discovery of chemistry at the single-atom level.

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Contamination from acid mine drainage affects ecosystems and usability of groundwater for domestic and municipal purposes. The Captain Jack Superfund Site outside of Ward, Boulder County, Colorado, USA, hosts a draining mine adit that was remediated through emplacement of a hydraulic bulkhead to preclude acid mine drainage from entering nearby Lefthand Creek. During impoundment of water within the mine workings in 2020, a diverse and novel dataset of stable isotopes of water, sulfate, and carbon (δ2H, δ18OH2O, δ18OSO4, δ34S, δ13CDIC), rare earth elements, and environmental tracers (noble gases and tritium) were collected to understand groundwater recharge and mixing, mechanisms of sulfide oxidation and water-rock interaction, and the influence of remediation on the hydrologic and geochemical system. Water isotopes indicate that groundwater distal from the mine workings has seasonally variable recharge sources whereas water within the workings has a distinctive composition with minimal temporal variability. Sulfate isotopes indicate that sulfide oxidation occurs both within the mine workings and in adjacent igneous dikes, and that sulfide oxidation may occur under suboxic conditions with ferric iron as the oxidant. Carbon isotopes track the neutralization of acidic waters and the carbon mass budget of the system. Rare earth elements corroborate stable isotopes in indicating groundwater compartmentalization, and additionally illustrate enhanced mineral weathering in the mine workings. Environmental tracers indicate mixing of modern and pre-modern groundwater and inform timelines that active remediation may be needed. Together these datasets provide a useful template for similar investigations of abandoned mine sites where physical mixing processes, sources of solute loading, or remediation timeframes are of importance.

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Krypton-81 was applied to investigate the age of groundwater in the aquifer system in the Bangkok metropolitan and vicinity areas. Stable (2H, 18O and 13C) and radioactive (3H, 85Kr and 14C) isotopes and noble gases were applied in parallel. Low levels of 14C and significant radiogenic 4He confirm that groundwater in the deep aquifers is older than 30 ka. 81Kr analysis identified groundwater with ages ranging from 17 to 300 ka. At some sites, large age discrepancies between 81Kr and 14C indicated that inter-aquifer mixing is likely occurring. The interpretation of the noble gases suggests that groundwaters in the deeper aquifers, with apparent ages of 300 to 10 ka, have recharged in slightly colder and wetter climates than those found in the upper aquifers with apparent ages < 10 ka. Degradation of water quality from seawater intrusion was identified in the upper four aquifers. This was also evidenced by higher δ18O and δ2H values, typical of seawater. The four deeper aquifers contain high quality water characterised by less enriched 18O and 2H. This work presents new findings of very old groundwater in the Bangkok aquifer system.

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Cerebral injury is a leading cause of long-term disability and mortality. Common causes include major cardiovascular events, such as cardiac arrest, ischemic stroke, and subarachnoid hemorrhage, traumatic brain injury, and neurodegenerative as well as neuroinflammatory disorders. Despite improvements in pharmacological and interventional treatment options, due to the brain's limited regeneration potential, survival is often associated with the impairment of crucial functions that lead to occupational inability and enormous economic burden. For decades, researchers have therefore been investigating adjuvant therapeutic options to alleviate neuronal cell death. Although promising in preclinical studies, a huge variety of drugs thought to provide neuroprotective effects failed in clinical trials. However, utilizing medical gases, noble gases, and gaseous molecules as supportive treatment options may offer new perspectives for patients suffering neuronal damage. This review provides an overview of current research, potentials and mechanisms of these substances as a promising therapeutic alternative for the treatment of cerebral injury.

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Xe is an ideal anesthetic gas, but it has not been widely used in practice due to its high cost and low output. Closed-circuit Xe recovery and recycling is an economically viable method to ensure adequate supply in medical use. Herein, we design an innovative way to recover Xe by using a stable fluorinated metal-organic framework (MOF) NbOFFIVE-1-Ni to eliminate CO2 from moist exhaled anesthetic gases. Unlike other Xe recovery MOFs with low Xe/CO2 selectivity (less than 10), NbOFFIVE-1-Ni could achieve absolute molecular sieve separation of CO2 /Xe with excellent CO2 selectivity (825). Mixed-gas breakthrough experiments assert the potential of NbOFFIVE-1-Ni as a molecular sieve adsorbent for the effective and energy-efficient removal of carbon dioxide with 99.16 % Xe recovery. Absolute CO2 /Xe separation in NbOFFIVE-1-Ni makes closed-circuit Xe recovery and recycling can be easily realized, demonstrating the potential of NbOFFIVE-1-Ni for important anesthetic gas regeneration under ambient conditions.

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Using DFT-based computational chemistry calculations (ωB97XD/def2-tzvp//ωB97XD/def2-svp/svpfit + ZPE(ωB97XD/def2-svp/svpfit)), binding energies of noble gases encapsulated in a series of dodecahedrane molecules (general formula: X20H20 where X = C, Si, Ge, Sn and Pb, and X20 where X = N, P, As, Sb and Bi) were calculated to learn about the noble gas selectivity. Based on calculated binding energies, the Sn20H20 cage can best accommodate noble gases with a medium size radius (Ar and Kr), while the Pb20H20 dodecahedrane cage is best suited for noble gases with the larger radii (Xe and Rn). On the other hand, from the elements of the V main group of the periodic table, the Bi20 cage has shown the best results to selectively encapsulate Ar and Kr, with the amounts of energy being released being -5.24 kcal/mol and -6.13 kcal/mol, respectively. By monitoring the geometric changes of all here-reported host cages upon encapsulating the noble gas guest, the host has shown minor to no flexibility, testifying to the high rigidity of the dodecahedrane structure which was further reflected in very high encapsulating energies.

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This study is focused on fluids characterization and circulations through the crust of the Irpinia region, an active seismic zone in Southern Italy, that has experienced several high-magnitude earthquakes, including a catastrophic one in 1980 (M = 6.9 Ms). Using isotopic geochemistry and the carbon­helium system in free and dissolved volatiles in water, this study aims to explore the processes at depth that can alter pristine chemistry of these natural fluids. Gas-rock-water interactions and their impact on CO2 emissions and isotopic composition are evaluated using a multidisciplinary model that integrates geochemistry and regional geological data. By analyzing the He isotopic signature in the natural fluids, the release of mantle-derived He on a regional scale in Southern Italy is verified, along with significant emissions of deep-sourced CO2. The proposed model, supported by geological and geophysical constraints, is based on the interactions between gas, rock, and water within the crust and the degassing of deep-sourced CO2. Furthermore, this study reveals that the Total Dissolved Inorganic Carbon (TDIC) in cold waters results from mixing between a shallow and a deeper carbon endmember that is equilibrated with carbonate lithology. In addition, the geochemical signature of TDIC in thermal carbon-rich water is explained by supplementary secondary processes, including equilibrium fractionation between solid, gas, and aqueous phases, as well as sinks such as mineral precipitation and CO2 degassing. These findings have important implications for developing effective monitoring strategies for crustal fluids in different geological contexts and highlight the critical need to understand gas-water-rock interaction processes that control fluid chemistry at depths that can affect the assessment of the CO2 flux in atmosphere. Finally, this study highlights that the emissions of natural CO2 from the seismically active Irpinia area are up to 4.08·10+9 mol·y-1, which amounts is in the range of worldwide volcanic systems.

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Carbon capture and storage (CCS) is an important component in many national net-zero strategies. Ensuring that CO2 can be safely and economically stored in geological systems is critical. To date, CCS research has focused on the physiochemical behavior of CO2, yet there has been little consideration of the subsurface microbial impact on CO2 storage. However, recent discoveries have shown that microbial processes (e.g., methanogenesis) can be significant. Importantly, methanogenesis may modify the fluid composition and the fluid dynamics within the storage reservoir. Such changes may subsequently reduce the volume of CO2 that can be stored and change the mobility and future trapping systematics of the evolved supercritical fluid. Here, we review the current knowledge of how microbial methanogenesis could impact CO2 storage, including the potential scale of methanogenesis and the range of geologic settings under which this process operates. We find that methanogenesis is possible in all storage target types; however, the kinetics and energetics of methanogenesis will likely be limited by H2 generation. We expect that the bioavailability of H2 (and thus potential of microbial methanogenesis) will be greatest in depleted hydrocarbon fields and least within saline aquifers. We propose that additional integrated monitoring requirements are needed for CO2 storage to trace any biogeochemical processes including baseline, temporal, and spatial studies. Finally, we suggest areas where further research should be targeted in order to fully understand microbial methanogenesis in CO2 storage sites and its potential impact.

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Umbrella Sampling Molecular Dynamics has been used to determine transition energies for different guest molecules through hydroquinone ß-clathrate nanochannels, as well as their temperature trend. This clathrate has been shown to successfully enclathrate different types of small gases with remarkable selectivity, and thus it has been proposed as a potential gas separation and storage medium. Most of these potential guest gases can be successfully modeled as single Lennard-Jones spheres. Then, to obtain a general view of diffusion probabilities for different potential guest molecules, a comparative study for different virtual guest molecules described by different Lennard-Jones parameters has been performed. A regular temperature trend has been obtained for the transition energies for the molecular model characteristic parameter range explored. Finally, to locate the transition energy values of real gases within the space of phases explored, calculations have been repeated for molecular models of different noble gases and H2. The correlation results presented allow a wide interpolation ability for determining the transition energies of potential guest molecules stored or diffusing through the nanochannels of the studied clathrate structure.

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Gas exchange between the atmosphere and ocean interior profoundly impacts global climate and biogeochemistry. However, our understanding of the relevant physical processes remains limited by a scarcity of direct observations. Dissolved noble gases in the deep ocean are powerful tracers of physical air-sea interaction due to their chemical and biological inertness, yet their isotope ratios have remained underexplored. Here, we present high-precision noble gas isotope and elemental ratios from the deep North Atlantic (~32°N, 64°W) to evaluate gas exchange parameterizations using an ocean circulation model. The unprecedented precision of these data reveal deep-ocean undersaturation of heavy noble gases and isotopes resulting from cooling-driven air-to-sea gas transport associated with deep convection in the northern high latitudes. Our data also imply an underappreciated and large role for bubble-mediated gas exchange in the global air-sea transfer of sparingly soluble gases, including O2, N2, and SF6. Using noble gases to validate the physical representation of air-sea gas exchange in a model also provides a unique opportunity to distinguish physical from biogeochemical signals. As a case study, we compare dissolved N2/Ar measurements in the deep North Atlantic to physics-only model predictions, revealing excess N2 from benthic denitrification in older deep waters (below 2.9 km). These data indicate that the rate of fixed N removal in the deep Northeastern Atlantic is at least three times higher than the global deep-ocean mean, suggesting tight coupling with organic carbon export and raising potential future implications for the marine N cycle.

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The adsorption of helium or hydrogen on cationic triphenylene (TPL, C18H12), a planar polycyclic aromatic hydrocarbon (PAH) molecule, and of helium on cationic 1,3,5-triphenylbenzene (TPB, C24H18), a propeller-shaped PAH, is studied by a combination of high-resolution mass spectrometry and classical and quantum computational methods. Mass spectra indicate that HenTPL+ complexes are particularly stable if n = 2 or 6, in good agreement with the quantum calculations that show that for these sizes, the helium atoms are strongly localized on either side of the central carbon ring for n = 2 and on either side of the three outer rings for n = 6. Theory suggests that He14TPL+ is also particularly stable, with the helium atoms strongly localized on either side of the central and outer rings plus the vacancies between the outer rings. For HenTPB+, the mass spectra hint at enhanced stability for n = 2, 4 and, possibly, 11. Here, the agreement with theory is less satisfactory, probably because TPB+ is a highly fluxional molecule. In the global energy minimum, the phenyl groups are rotated in the same direction, but when the zero-point harmonic correction is included, a structure with one phenyl group being rotated opposite to the other two becomes lower in energy. The energy barrier between the two isomers is very small, and TPB+ could be in a mixture of symmetric and antisymmetric states, or possibly even vibrationally delocalized.

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Graphynes are a class of all-carbon two-dimensional membranes that have been intensely researched for various membrane-based technologies on account of their unique pore architectures. Herein, we report an investigation of the mechanism and energetics of adsorption of noble gases (He, Ne and Ar) on graphdiyne (GDY), the most popular form of graphynes. Two global optimization techniques, namely particle swarm optimization (PSO) and differential evolution are employed to predict the putative global minima configurations of rare gas clusters in the size range 1-30 when adsorbed on GDY. We use the 12-6 Lennard-Jones potential to represent the pairwise non-covalent interactions between various interacting atoms. Initially, the gas atoms adsorb as monolayers on GDY at the centers of the triangular pores until all the triangular pores are filled. This is followed by a second layer formation on top of the hexagonal pore centers or on top of the C-C bonds. The findings from the empirical approach are further validated by performing density functional theory calculations on the predicted adsorbed cluster configurations. We have also looked into the adsorption of noble gas clusters on bilayer GDY systems and have found that the intercalation of gas atoms within the bilayers is feasible. Our study suggests that the stochastic nature of the swarm intelligence technique, PSO can assist in an effective search of the potential energy surfaces for the global minima, eventually enabling large-scale simulations.

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Primordial volatiles were delivered to terrestrial reservoirs during Earth's accretion, and the mantle plume source is thought to have retained a greater proportion of primordial volatiles compared with the upper mantle. This study shows that mantle He, Ne, and Xe isotopes require that the plume mantle had low concentrations of volatiles like Xe and H2O at the end of accretion compared with the upper mantle. A lower extent of mantle processing alone is not sufficient to explain plume noble gas signatures. Ratios of primordial isotopes are used to determine proportions of solar, chondritic, and regassed atmospheric volatiles in the plume mantle and upper mantle. The regassed Ne flux exceeds the regassed Xe flux but has a small impact on the mantle Ne budget. Pairing primordial isotopes with radiogenic systems gives an absolute concentration of 130Xe in the plume source of ∼1.5 × 107 atoms 130Xe/g at the end of accretion, ∼4 times less than that determined for the ancient upper mantle. A record of limited accretion of volatile-rich solids thus survives in the He-Ne-Xe signatures of mantle rocks today. A primordial viscosity contrast originating from a factor of ∼4 to ∼250 times lower H2O concentration in the plume mantle compared with the upper mantle may explain (a) why giant impacts that triggered whole mantle magma oceans did not homogenize the growing planet, (b) why the plume mantle has experienced less processing by partial melting over Earth's history, and (c) how early-formed isotopic heterogeneities may have survived ∼4.5 Gy of solid-state mantle convection.

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Noble gas transport through geologic media has important applications in the characterization of underground nuclear explosions (UNEs). Without accurate transport models, it is nearly impossible to distinguish between xenon signatures originating from civilian nuclear facilities and UNEs. Understanding xenon transport time through the earth is a key parameter for interpreting measured xenon isotopic ratios. One of the most challenging aspects of modeling gas transport time is accounting for the effect of variable water saturation of geological media. In this study, we utilize bench-scale laboratory experiments to characterize the diffusion of krypton, xenon, and sulfur hexafluoride (SF6) through intact zeolitic tuff under different saturations. We demonstrate that the water in rock cores with low partial saturation dramatically affects xenon transport time compared to that of krypton and SF6 by blocking sites in zeolitic tuff that preferentially adsorb xenon. This leads to breakthrough trends that are strongly influenced by the degree of the rock saturation. Xenon is especially susceptible to this phenomenon, a finding that is crucial to incorporate in subsurface gas transport models used for nuclear event identification. We also find that the breakthrough of SF6 diverges significantly from that of noble gases within our system. When developing field scale models, it is important to understand how the behavior of xenon deviates from chemical tracers used in the field, such as SF6 (Carrigan et al., 1996). These new insights demonstrate the critical need to consider the interplay between rock saturation and fission product sorption during transport modeling, and the importance of evaluating specific interactions between geomedia and gases of interest, which may differ from geomedia interactions with chemical tracers.

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We undertake a van der Waals inquiry at very low temperatures so as to find signs of a classical-quantum frontier. We investigate the relation of such signs with the celebrated van der Waals gas-liquid transition. We specialize the discussion with respect to the noble gases. For such purpose, we use rather novel thermal statistical quantifiers such as the disequilibrium, the statistical complexity, and the thermal efficiency. Fruitful insights are thereby gained.

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A method was developed to measure trace noble gas element adsorption to the surfaces of geologic materials in the presence of a background gas that could potentially compete for surface adsorption sites. Adsorption of four noble gas elements (Ne, Ar, Kr, and Xe) at a concentration of 100 ppm in helium and nitrogen were measured on a sample of crushed tuff at 0, 15, 30, and 45 °C. In addition, Ne, Ar, Kr, and Xe at 250 ppm and 500 ppm in nitrogen at 15 °C were measured. Noble gas adsorption was found to increase with increasing atomic mass and decreasing temperature. It was also observed that the relative increase in noble gas element adsorption with decreasing temperature tends to increase with increasing atomic mass. As the noble gas concentrations in nitrogen increased, adsorption increased in a slightly non-linear fashion which could be modeled using a Freundlich isotherm. For noble gas concentrations that were ≤100 ppm Henry's Law constant were calculated.

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Bottled natural mineral waters from an andesitic aquifer in Slovenia are enriched in magnesium (1.1 g/l), sulphate (2.2 g/l) and dissolved inorganic carbon (204 g/l). We analysed major ions, trace elements, tritium activity, 14C, δ18OH2O, δ2HH2O, δ13CDIC, gas composition and noble gases in six wells. In addition, 87Sr//86Sr, δ34SSO4 and δ11B were analysed here for the first time. Stable isotopes with δ18O = -11.97 to -10.30‰ and δ2H = -77.3 to -63.8 confirm meteoric origin. CO2 degassing is evident at three wells, causing the oxygen shift of about -1.3‰. Tritium activity was detectable only in the shallowest well, where the freshwater component was dated to the 1960s. δ13CDIC in five waters is -1.78 to + 1.33‰, typical of carbonate dissolution. Radiocarbon is low, 1.03-5.16 pMC. Chemical correction with bicarbonate concentration and δ13C correction methods gave best mean residence times, slightly longer than previously published. Sulphate has δ34S 26.6-28.9‰ and δ18O 8.9-11.1‰ due to dissolution of evaporites in carbonate rocks. Boron at concentrations of 1.2-6.1 mg/l has two origins: δ11B = 11.3-16.4‰ from hydrothermal alteration and δ11B = 26.6-31.7‰ from carbonate dissolution. Strontium at concentrations of 0.5-22.0 mg/l has 87Sr//86Sr, indicating three sources: 0.7106 for Miocene clastic rocks, 0.7082 for Triassic carbonates and 0.7070 for Lower Oligocene andesitic rocks. CO2 represents the majority of the dissolved (> 98.84 vol%) and separated gas (> 95.23 vol%). Methane is only found in two wells with a max. of 0.30 vol%. All waters show excess helium and 16-97% of mantle-derived helium. Since all show subsurface degassing, the paleo-infiltration temperature could not be calculated.

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