Physical and Aerodynamic Characterization of Particle Clusters at Sakurajima Volcano (Japan)

The process of particle aggregation significantly affects ash settling dynamics associated with volcanic explosive eruptions. Several experiments have been carried out to investigate the physics of ash aggregation and dedicated numerical schemes have been developed to produce more accurate forecasting of ash dispersal and sedimentation. However, numerical description of particle aggregation is complicated by the lack of complete datasets on natural samples required for model validation and calibration. Here we present a first comprehensive dataset for the internal structure, aerodynamical properties (e.g., size, density, terminal velocity) and grain size of constituting particles of a variety of aggregate types collected in the natural laboratory of Sakurajima Volcano (Japan). Even though the described particle clusters represent the most common types of aggregates associated with ash-rich fallouts, they are of difficult characterization due to the very low potential of preservation in tephra-fallout deposits. Properties were, therefore, derived based on a combination of high-resolution-high-speed videos of tephra fallout, scanning electron microscope analysis of aggregates collected on adhesive paper and analysis of tephra samples collected in dedicated trays. Three main types of particle clusters were recognized and quantitively characterized: cored clusters (PC3), coated particles (PC2), and ash clusters (PC1) (in order of abundance). A wide range of terminal velocities (0.5–4 m/s) has been observed for these aggregates, with most values varying between 1 and 2 m/s, while aggregate size varies between 200 and 1,200 µm. PC1, PC2, and PC3 have densities between 250 and 500, 1,500 and 2,000, and 500 and 1,500 kg/m3, respectively. The size of the aggregate core, where present, varies between 200 and 750 µm and increases with aggregate size. Grain size of tephra samples was deconvoluted into a fine and a coarse Gaussian subpopulation, well correlated with the grain size of shells and of the internal cores of aggregates, respectively. This aspect, together with the revealed abundance of PC3 aggregates, reconciles the presence of a large amount of fine ash (aggregate shells) with coarse ash (aggregate cores) and better explains the grain size distribution bimodality, the high settling velocity with respect to typical PC1 velocities and the low settling velocities of large aggregates with respect to typical PC2 velocity. Furthermore, ash forming the aggregates was shown to be always finer than 45 µm, confirming the key role played by aggregation processes in fine ash deposition at Sakurajima

Gotta be SAFE: A New Framework for Molecular Design

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through targeted experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.Comment: Code, data and models available at: https://github.com/datamol-io/safe

From 3,4-dinitrothiophene to nitrocyclopropanes and 1,1'-dinitro-1,1'-bi(cyclopropyl) compounds

Treatment of (E,E)-1,4-diaryl-2,3-dinitro-1,3-butadienes (I) with diazomethane in Et2O or THF represents a facile and high-yielding route to 2,2'-diaryl-1,1'-dinitro-1,1'-bi(cyclopropyl)s. The process exclusively produces diastereomeric mixts. of a chiral d,l pair and a meso form, the relative percentages of which depend on the aryl moiety, consistently with a concerted syn-stereoselective cyclopropanation of each double bond. With 1 mol-equiv of CH2N2, the cyclopropanation can effectively be limited to one double bond of the starting dinitrobutadiene, thus allowing a synthetically useful differentiation between the two originally conjugated nitrovinyl moieties. As verified with model derivs., the resulting vinylcyclopropanes can be cyclopropanated with excess diazomethane to give the same diastereomeric mixts. as obtained by direct bis(cyclopropanation) of I

Non-abelian Eikonals

A functional formulation and partial solution is given of the non-abelian eikonal problem associated with the exchange of non-interacting, charged or colored bosons between a pair of fermions, in the large $s$/small $t$ limit. A simple, functional ``contiguity" prescription is devised for extracting those terms which exponentiate, and appear to generate the leading, high-energy behavior of each perturbative order of this simplest non-abelian eikonal function; the lowest non-trivial order agrees with the corresponding SU(N) perturbative amplitude, while higher-order contributions to this eikonal generate an ``effective Reggeization" of the exchanged bosons, resembling previous results for the perturbative amplitude. One exact and several approximate examples are given, including an application to self-energy radiative corrections. In particular, for this class of graphs and to all orders in the coupling, we calculate the leading-log eikonal for SU(2). Based on this result, we conjecture the form of the eikonal scattering amplitude for SU(N).Comment: 19 pages, late

Low-Energy Fragmentation Dynamics at Copahue Volcano (Argentina) as Revealed by an Infrasonic Array and Ash Characteristics

Ash-rich eruptions represent a serious risk to the population living nearby as well as at thousands of kilometers from a volcano. Volcanic ash is the result of extensive magma fragmentation during an eruption, and it depends upon a combination of magma properties such as rheology, vesicularity and permeability, gas overpressure and the possible involvement of external fluids during magma ascent. The explosive process generates infrasonic waves which are directly linked to the outflow of the gas-particle mixture in the atmosphere. The higher the overpressure in the magma, the higher should be the exit velocity of the ejected material and the acoustic pressure related to this process. During violent eruptions, fragmentation becomes more efficient and is responsible for the extensive production of ash which is dispersed in the atmosphere. We show that the phase of intense ash emission that occurred during March 2016 at Copahue volcano (Argentina) generated a very low (0.1 Pa) infrasonic amplitude at 13 km, raising a number of questions concerning the links among acoustic pressure, gas overpressure and efficiency of magma fragmentation. Infrasound and direct observations of the eruptive plume indicate that the large quantity of ash erupted at Copahue was ejected with a low exit velocity. Thus, it was associated with eruptive dynamics driven by a low magma overpressure. This is more evident when infrasonic activity at Copahue is compared to the moderate explosive activity of Villarrica (Chile), recorded by the same array, at a distance of 193 km. Our data suggest a process of rigid fragmentation under a low magma overpressure which was nearly completely dissipated during the passage of the erupting mixture through the granular, ash-bearing crater infilling. We conclude that ash released into the atmosphere during low-energy fragmentation dynamics can be difficult to monitor, with direct consequences for the assessment of the related hazard and management of eruptive crises.Fil: Hantusch, Marcia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación en Paleobiología y Geología; ArgentinaFil: Lacanna, Giorgio. Università degli Studi di Firenze; ItaliaFil: Ripepe, Maurizio. Università degli Studi di Firenze; ItaliaFil: Montenegro, Verónica Matilde. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación en Paleobiología y Geología; ArgentinaFil: Valderrama, Oscar. Servicio Nacional de Geologia y Mineria (SERNAGEOMIN); ChileFil: Farias, Camila Belen. Ministerio de Defensa. Secretaria de Planeamiento. Servicio Meteorológico Nacional; ArgentinaFil: Caselli, Alberto Tomás. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigación en Paleobiología y Geología; ArgentinaFil: Gabellini, Pietro. Università degli Studi di Firenze; ItaliaFil: Cioni, Raffaello. Università degli Studi di Firenze; Itali

FSHD muscular dystrophy Region Gene 1 binds Suv4-20h1 histone methyltransferase and impairs myogenesis

Facioscapulohumeral Muscular Dystrophy (FSHD) is an autosomal dominant myopathy with a strong epigenetic component. It is associated with deletion of a macrosatellite repeat leading to over-expression of the nearby genes. Among them, we focused on FSHD Region Gene 1 (FRG1) since its over-expression in mice, X. laevis and C. elegans leads to muscular dystrophy-like defects, suggesting that FRG1 plays a relevant role in muscle biology. Here we show that, when overexpressed, FRG1 binds and interferes with the activity of the histone methyltransferase Suv4-20h1 both in mammals and Drosophila. Accordingly, FRG1 over-expression or Suv4-20h1 knockdown inhibits myogenesis. Moreover, Suv4-20h KO mice develop muscular dystrophy signs. Finally, we identify the FRG1/Suv4-20h1 target Eid3 as a novel myogenic inhibitor that contributes to the muscle differentiation defects. Our study suggests a novel role of FRG1 as epigenetic regulator of muscle differentiation and indicates that Suv4-20h1 has a gene-specific function in myogenesis

New Histamine-Related Five-Membered N-Heterocycle Derivatives as Carbonic Anhydrase I Activators

A series of histamine (HST)-related compounds were synthesized and tested for their activating properties on five physiologically relevant human Carbonic Anhydrase (hCA) isoforms (I, II, Va, VII and XIII). The imidazole ring of HST was replaced with different 5-membered heterocycles and the length of the aliphatic chain was varied. For the most interesting compounds some modifications on the terminal amino group were also performed. The most sensitive isoform to activation was hCA I (K(A) values in the low micromolar range), but surprisingly none of the new compounds displayed activity on hCA II. Some derivatives (1, 3a and 22) displayed an interesting selectivity for activating hCA I over hCA II, Va, VII and XIII