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Aqueous solutions of mixtures of hydrogenated and perfluorinated ionic surfactants are known to display anomalous aggregation behavior due to the mutual phobicity between hydrogenated ...and perfluorinated chains. Despite all efforts, different experimental limitations prevented so far a definite interpretation of the existing experimental results: both intermicellar and intramicellar segregation remain acceptable possibilities.
The potential for segregation of mixtures of fluorinated and hydrogenated ionic surfactants in water was assessed using atomistic molecular dynamics simulations. Aqueous mixtures of hydrogenated and perfluorinated ionic surfactants were studied: mixtures of anionic surfactants (sodium dodecylsulfate (SDS) + sodium perfluoro-octanoate (SPFO)) and catanionic surfactants (decyltrimethylammonium bromide (DeTAB) + SPFO) were simulated.
The mixture of anionic surfactants, SDS + SPFO, exhibits clear intramicellar segregation between fluorinated and hydrogenated chains, displaying hydrogenous-rich and fluorous-rich regions. Compartmentalized micelles are thus clearly formed. The simulation results also suggest the possibility of intermicellar segregation. Conversely, catanionic mixtures of DeTAB and SPFO in water solution assemble into a large oblate structure, containing all available molecules in the simulation box, resembling a double layer membrane or a vesicle wall. In this case mixing between fluorinated and hydrogenated surfactants is dictated by charge alternation.
Natural populations of widely distributed organisms often exhibit genetic clinal variation over their geographical ranges. The European anchovy, Engraulis encrasicolus, illustrates this by displaying ...a two-clade mitochondrial structure clinally arranged along the eastern Atlantic. One clade has low frequencies at higher latitudes, whereas the other has an anti-tropical distribution, with frequencies decreasing towards the tropics. The distribution pattern of these clades has been explained as a consequence of secondary contact after an ancient geographical isolation. However, it is not unlikely that selection acts on mitochondria whose genes are involved in relevant oxidative phosphorylation processes. In this study, we performed selection tests on a fragment of 1044 bp of the mitochondrial cytochrome b gene using 455 individuals from 18 locations. We also tested correlations of six environmental features: temperature, salinity, apparent oxygen utilization and nutrient concentrations of phosphate, nitrate and silicate, on a compilation of mitochondrial clade frequencies from 66 sampling sites comprising 2776 specimens from previously published studies. Positive selection in a single codon was detected predominantly (99%) in the anti-tropical clade and temperature was the most relevant environmental predictor, contributing with 59% of the variance in the geographical distribution of clade frequencies. These findings strongly suggest that temperature is shaping the contemporary distribution of mitochondrial DNA clade frequencies in the European anchovy.
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Semifluorinated alkanes amphiphiles spontaneously form highly monodispersed hemimicelles at the surface of water. The origin of the formation and complex structure of these surprising ...supramolecular aggregates were only recently clarified using molecular dynamics simulations (MD). The existence of a pit at the center of these aggregates made up of almost 3000 molecules was indeed reproduced by the MD simulations, but not understood.
A careful strategy of atomistic MD simulations comparing non-electrostatic force fields with force fields that include electrostatic forces, thus bearing an implicit or explicit dipole, allowed demonstrating the roles of dipolar interactions and interactions with the liquid subphase on the morphology of the aggregates.
The simulation results clearly show that within the hemimicelles the strong molecular dipoles located at the CH2-CF2 junctions tend to align, leading to a collective shift of the PFAA molecules relatively to each other. This shift is responsible for the curvature of the hemimicelles and originates the central pit, provided the possibility of deforming the surface of the water sub-phase. Comparisons with non-electrostatic force field results further contribute to understand the origin of the self-assembling process. The results directly connect for the first time a molecular property with a mesoscopic structural feature. Given the molecular simplicity of these “primitive” amphiphiles compared to the common hydrophilic/hydrophobic surfactants, the results contribute to understand self-assembly in general.
Amidst growing concerns over global warming and the urgent need for viable solutions, electric vehicles (EVs) have emerged as a promising remedy. However, the full transition to EVs faces certain ...challenges, necessitating more efficient electric storage systems. In this context, structural batteries have garnered significant interest as a multifunctional solution. This paper presents a comprehensive review of the latest advancements in structural batteries, exploring their distinctive characteristics and their potential to enhance EVs’ performance. Particularly, a comparative analysis will be conducted based on the chosen chemistry for the electrochemical component and the reinforcement materials used. Additionally, crucial aspects such as recycling and life cycle analysis will be briefly discussed. Through this examination, it is intended to shed light on the potential of structural batteries in driving a sustainable and efficient EV ecosystem.
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•There has been an increase in research into structural batteries.•Decoupled structural batteries outperform their coupled counterparts.•The coupling mechanism affects more the specific energy than the underlying chemistry.•Structural batteries show promise in improving electric vehicles’ range and autonomy.•Structural batteries can be more environmentally friendly than conventional batteries.
Sweet cherries (Prunus avium L.) are among the most appreciated fruits worldwide because of their organoleptic properties and nutritional value. The accurate phytochemical composition and nutritional ...value of sweet cherries depends on the climatic region, cultivar, and bioaccessibility and bioavailability of specific compounds. Nevertheless, sweet cherry extracts are highly enriched in several phenolic compounds with relevant bioactivity. Over the years, technological advances in chemical analysis and fields as varied as proteomics, genomics and bioinformatics, have allowed the detailed characterization of the sweet cherry bioactive phytonutrients and their biological function. In this context, the effect of sweet cherries on suppressing important events in the carcinogenic process, such as oxidative stress and inflammation, was widely documented. Interestingly, results from our research group and others have widened the action of sweet cherries to many hallmarks of cancer, namely metabolic reprogramming. The present review discusses the anticarcinogenic potential of sweet cherries by addressing their phytochemical composition, the bioaccessibility and bioavailability of specific bioactive compounds, and the existing knowledge concerning the effects against oxidative stress, chronic inflammation, deregulated cell proliferation and apoptosis, invasion and metastization, and metabolic alterations. Globally, this review highlights the prospective use of sweet cherries as a dietary supplement or in cancer treatment.
Due to the characteristic chain rigidity and weak intermolecular interactions of perfluorinated substances, the phase diagram of Langmuir monolayer formed by perfluorinated molecules has been ...interpreted so far as displaying only two phases, a 2D gas (G) and a liquid condensed (LC). However, in this work, we presented Grazing Incidence X-ray Diffraction measurements, which exhibit two diffraction peaks on the transition plateau: One is the signature of the hexagonal structure of the LC phase, the second one is associated to the low-density fluid phase and is thus more ordered than expected for a 2D gas or a typical fluid phase. Atomistic molecular dynamics simulations, performed on the transition plateau, revealed the existence of clusters in which domains of vertical molecules organized in a hexagonal lattice coexist with domains of parallel lines formed by tilted molecules, a new structure that could be described as a "2D smectic C" phase. Moreover, the diffraction spectrum calculated from the simulation trajectories compared favorably with the experimental spectra, fully validating the simulations and the proposed interpretation. The results were also in agreement with the thermodynamic analysis of the fluid phase and X-ray Reflectivity experiments performed before and after the transition between these two phases.
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