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Low-dimensional boron nitride (BN) chains were prepared in the one-dimensional pores of the siliceous zeolites theta-one (TON) and Mobil-twelve (MTW) by the infiltration, followed by the dehydrocoupling and pyrolysis of ammonia borane under high-pressure, high-temperature conditions. High-pressure X-ray diffraction in a diamond anvil cell and in a large-volume device was used to follow in situ these different steps in order to determine the optimal conditions for this process. Based on these results, millimeter-sized samples of BN/TON and BN/MTW were synthesized. Characteristic B-N stretching vibrations of low-dimensional BN were observed by infrared and Raman spectroscopies. The crystal structures were determined using a combination of X-ray diffraction and density functional theory with one and two one-dimensional zig-zag (BN)

The Gravitational waves have opened a new window on the Universe and paved the way to a new era of multimessenger observations of cosmic sources. Second-generation ground-based detectors such as Advanced LIGO and Advanced Virgo have been extremely successful in detecting gravitational wave signals from coalescence of black holes and/or neutron stars. However, in order to reach the required sensitivities, the background noise must be investigated and removed. In particular, transient noise events called "glitches" can affect data quality and mimic real astrophysical signals, and it is therefore of paramount importance to characterize them and find their origin, a task that will support the activities of detector characterization of Virgo and other interferometers. Machine learning is one of the most promising approaches to characterize and remove noise glitches in real time, thus improving the sensitivity of interferometers. A key input to the preparation of a training dataset for these machine learning algorithms can originate from citizen science initiatives, where volunteers contribute to classify and analyze signals collected by detectors. We will present GWitchHunters, a new citizen science project focused on the study of gravitational wave noise, that has been developed within the REINFORCE project (a "Science With And For Society" project funded under the EU's H2020 program). We will present the project, its development and the key tasks that citizens are participating in, as well as its impact on the study of noise in the Advanced Virgo detector., 5 pages, 1 figures, Contribution to Proceedings of the 15 Pisa Meeting on Advanced Detectors

The Bielefeld Parma collaboration has recently put forward a method to investigate the QCD phase diagram based on the computation of Taylor series coefficients at both zero and imaginary values of the baryonic chemical potential. The method is based on the computation of multi-point Padè approximants. We review the methodological aspects of the computation and, in order to gain confidence in the approach, we report on the application of the method to the two-dimensional Ising model (probably the most popular arena for testing tools in the study of phase transitions). Besides showing the effectiveness of the multi-point Padè approach, we discuss what these results can suggest in view of further progress in the study of the QCD phase diagram. We finally report on very preliminary results in which we look for Padè approximants at different temperatures and fixed values of the (imaginary) baryonic chemical potential., 10 pages, contribution to the 39th International Symposium on Lattice Field Theory, Lattice 2022, Bonn, Germany

This deliverable describes the implementation of the course designed for senior citizen scientists within the REINFORCE project, by theEuropean Gravitational Observatory, the University of Pisa and the Italian National Institute for Nuclear Physics (INFN). Alongside the description of the implementation are the results of the feedback and evaluation sessions that have taken place during the course, with both session participants and lesson providers, as well as a series of outcomes, observations and conclusions.

Presentation given at the REINFORCELarge Research Infrastructures Citizen Science event workshop of the 1st and 2nd of September, 2022.

Presentation at the REINFORCE International Training Course 2022.

This presentation on the sonification of gravitational waves, was given as part of the Senior Citizen Scientists course of the REINFORCE project.

Advanced solid-state and liquid-state nuclear magnetic resonance (NMR) approaches have enabled high throughput information about functional groups and types of bonding in a variety of lignin fragments from degradation processes and laboratory synthesis. The use of quantum chemical (QM) methods may provide detailed insight into the relationships between NMR parameters and specific lignin conformations and their dynamics, whereas a rapid prediction of NMR properties could be achieved by combining QM with machine-learning (ML) approaches. In this study, we present the effect of conformations of β-O-4 linked lignin guaiacyl dimers on

This is a presentation given as part of the Course for Senior Citizen Scientists, within the remit of the REINFORCE project. Its subject is 'Citizen Science' - From theory to practice.

Chemical condensation of layers of silicates has been often proposed as an alternative to thermal condensation, finding limited success. The formation of the industrially relevant MCM-22 zeolite (MWW IZA code) from a mild hydrothermal precursor is the most important example of 2D-3D aluminosilicate condensation. Silanols of opposed layers have been condensed by acid-driven dehydration in concentrated nitric acid, as confirmed by powder XRD and 29Si NMR spectroscopy, implying interlayer template extraction and corresponding dealumination. Milder acid treatments favour template extraction and shrinkage of interlayer distance, but do not provide significant silanol condensation. Template extraction is further favoured by degradation of the organics in the presence of a Cu2+ homogeneous catalyst.

Due to the increasing demand for Rare Earth Elements (REE) and the current political scenario, it is essential to recover these elements from industrial or mining waste. Zeolites are microporous materials little investigated for REEs recycle. Here, we propose the use of NH4+-exchanged synthetic zeolite L for cerium recovery from a solution mimicking the Ce3+ concentration of the liquors deriving from the recovery of spent catalysts (0.002 M). A NH4+-exchanged sample was used since the presence of only ammonium as exchangeable cation in the zeolite porosities greatly simplifies the Ce recovery once the exchange is accomplished. The aim of this work is twofold, in fact we want to investigate the exploitability of zeolite L as cation exchanger in the Ce recovery and determine the best working conditions. The investigated process consists of a coupled cation exchange: 1) Ce3+(solution)+3NH4++(zeolite) ↔ Ce3+(zeolite)+3NH4++(solution). In the first exchange the NH4+ cations - present in the zeolite porosities- are exchanged with the Ce3+ of the solution and in the second experiment the Ce3+ trapped into the zeolite is recovered through a further exchange with the NH4+ of a rich solution. The best working conditions for Ce3+ exchange of NH4-L are: batch system, liquid/solid ratio equal to 90 mL/g and 180 mL/g, 24 h of contact at 25 °C. The resulting cerium adsorption capacity (qt) is equal to ~25 mg/g and ~39 mg/g and the removal efficiency 100 % and 77 % for the two tested liquid/solid ratios, respectively. The kinetics was proved to be fast and consistent with industrial timing, no energy cost for temperature setting is required and the acid pH (~4) of the solutions does not affect the zeolite structure stability and its exchange performance. At these conditions, cerium of the solution was first incorporated into the zeolite porosities and then completely recovered. It has been demonstrated that the zeolite framework is not affected by the exchange so that the same absorbent can be employed many times.

Unprotected exposure to solar UV is the main recognized cause of the spreading of skin cancer that has occurred in the last decades. Organic and inorganic UV filters are the main defense against UV exposure and have become ubiquitous in personal-care products, packaging, plastics, dyes, and many other sectors. UV filters still have some stability and efficacy issues making it important to find stable and broad-spectrum UV absorbers, safer for human health and the environment. In this work UV filters octinoxate and avobenzone were encapsulated into zeolites with different chemistry and topology leading to the production of hybrid zeolites/organic filter sunscreens. The obtained materials were deeply characterized and their filtering capacity evaluated. The encapsulation of UV filters in cationic zeolites resulted in an enhanced UV filtering capacity, whereas that in acid zeolites seem less effective in absorbing UV radiation, with emerging visible coloring. The enhancement of UV filtering power is of paramount importance for the future development and exploitation of ZEOfilters, possibly being the key to reduce the quantity of actives, stabilizers, and co-formulants employed, with benefits for humankind and the environment.

Presentation delivered at the2nd ESCAPE Citizen Science Workshop.

International audience; Recently, filling zeolites with gaseous hydrocarbons at high pressures in diamond anvil cells has been carried out to synthesize novel polymer-guest/zeolite-host nanocomposites with potential, intriguing applications, although the small amount of materials, 10–7 cm3, severely limited true technological exploitation. Here, liquid phenylacetylene, a much more practical reactant, was polymerized in the 12 Å channels of the aluminophosphate Virginia Polytechnic Institute—Five (VFI) at about 0.8 GPa and 140 °C, with large volumes in the order of 0.6 cm3. The resulting polymer/VFI composite was investigated by synchrotron X-ray diffraction and optical and 1H, 13C, and 27Al nuclear magnetic resonance spectroscopy. The materials, consisting of disordered π-conjugated polyphenylacetylene chains in the pores of VFI, were deposited on quartz crystal microbalances and tested as gas sensors. We obtained promising sensing performances to water and butanol vapors, attributed to the finely tuned nanostructure of the composites. High-pressure synthesis is used here to obtain an otherwise unattainable true technological material.

High-pressure X-ray diffraction and Raman spectroscopy in a diamond anvil cell were used to study the insertion of the chemical hydrogen storage material, ammonia borane, in the one-dimensional pores of the zeolite theta-1 TON. Heating of this material up to 300 °C under pressures up to 5 GPa resulted in the release of a significant amount of hydrogen due to the conversion of ammonia borane confined in the channels of TON and outside the zeolite to polyaminoborane and then polyiminoborane chains. The filling of TON with hydrogen resulted in a much greater increase in unit cell volume than that corresponding to thermal expansion of normal compact inorganic solids. This process at high temperature is accompanied by a phase transition from the collapsed high-pressure Pbn21 form to the more symmetric Cmc21 phase with expanded pores. This material has a high capacity for hydrogen adsorption under high-temperature, high-pressure conditions.

International audience; The role of the support anatase TiO2(100) and rutile TiO2(110) on the energetics, the shape and the charge transfer of deposited CuAu nanoclusters ( 1 nm) has been examined by using density functional theory calculations including Hubbard correction (DFT+U). Regular

This report describes the REINFORCE Deliverable D3.2 “GW Analysis Tools”. The document describes the software packages that have been developed to prepare the gravitational-wave data in order for it to be integrated into the WP3 demonstrator on the Zooniverse platform (see Deliverable D3.3). The document describes the latest updates of the data-preparation pipeline and the relative software-analysis tools. We also discuss the tools that will be used to interface the data classified and processed by the citizens to the machine-learning pipeline. We also discuss future prospects, considering the data expected to be produced by the citizen scientists involved in the project.

This report describes the REINFORCE Deliverable D3.3 “Citizen Science Projects on GW”. The document describes the implementation of the citizen science project based on data collected by the Advanced Virgo gravitational wave detector and that has been integrated in the Zooniverse platform. The document describes the goals of the project and the data source used, as well as the workflow and the tasks that the citizen scientists will be asked to perform. The expected outcome of the citizen contribution is also highlighted.

In this study the absorption of glycine, α-alanine and β-alanine amino acids into the pores of the synthetic zeolite Na-mordenite was investigated with the aim of: (i) evaluating the effectiveness of the MOR framework type in amino acid adsorption (via vapor and aqueous loading); (ii) understanding the host–guest and guest–guest interactions to possibly design a tailor made material and a loading procedure able to maximize the amino acid adsorption; (iii) studying the effect of pressure on the adsorbed amino acids such as, for instance, possible amino acid condensation. The structural characterization, carried out with the combination of diffractometric and infrared spectroscopy analyses, shows that MOR can adsorb amino acids, which are found both in protonated/deprotonated (possibly also generating zwitterions) form. Vapor loading is ineffective for α-alanine, while it is effective in β-alanine and glycine adsorption, even if using different loading degrees. The shape and size of MOR channels make this zeolite suitable to accommodate a peptide. In a glycine loaded sample some molecules condensate to form cyclic dimers, while linear oligomers are detected only in a β-alanine MOR hybrid. The sample loaded with α-L-alanine from aqueous solution does not show the presence of amide bond signals, indicating that the molecules are mostly hosted in zwitterionic form in Na-MOR channels. The application of external baric stimuli does not induce substantial modifications in the structure of the glycine loaded zeolite; this result may be explained by the low number of molecules hosted in the channels. The amino acid amount within the zeolite pores is the most important reactivity parameter and an increased loading could induce chemical modifications.

The insertion of oxygen and nitrogen molecules in the one-dimensional (1D) pore system of the zeolite TON was studied at high pressure by vibrational spectroscopy, X-ray diffraction, and Monte Carlo (MC) molecular modeling. Rietveld refinements and MC modeling indicate that, on average, six diatomic molecules per unit cell enter the pores of the zeolite. This induces changes in compressibility and distortion related to the Cmc21-to-Pbn21 phase transition compared to the empty-pore material. The filling behavior with N2 and O2 under pressure is similar to that of argon, suggesting that the kinetic diameter, which is very close in these three systems, plays a major role. The orientation of the diatomic molecules appears to have a rather minor effect on filling occurring at a slightly higher pressure for N2, which has a larger kinetic diameter. Both inserted molecules, initially not showing any marked orientation, begin to exhibit a degree of orientational order above 2 GPa.

Journal of materials science : JMS 56(27), 15012-15028 (2021). doi:10.1007/s10853-021-06245-x, Published by Springer Science + Business Media B.V, Dordrecht [u.a.]

International audience; Zeolites are known as scaffolds for the assembly of molecules via non-covalent interactions yielding organized supramolecular materials. Yet their potential in driving the growth of lowdimensional systems requiring covalent bond formation is still unexplored. We incorporated 1,5hexadiene in the channels of a high-silica mordenite and analyzed the material by infrared spectroscopy, X-ray powder diffraction, thermogravimetry and modeling techniques. Due to the few zeolite acid sites, 1,5-hexadiene experiences a slow conversion to a polymer mainly formed by cyclopentane units and featuring short side chains that are able to fit the channels. The shapedirecting abilities of zeolite frameworks play a twofold role, involving first the organization of the monomers inside the void-space and then the linear growth of the chain dictated by the channel geometry. These findings highlight the molding action of zeolites in directing transformations of covalent bonds under ambient conditions and may provide insights for obtaining confined polymers with intriguing prospective applications.

We present results of the location of the closest singularities in the complex chemical potential plane using a novel method. These results are obtained with (2+1)-flavor of highly improved staggered quarks (HISQ) on lattices with temporal extent of Nt=4,6. We show that the scaling is consistent with the expected scaling of the Lee-Yang edge singularities in the vicinity of the Roberge-Weiss (RW) transition. We determine various non-universal parameters using 3D Ising model scaling functions that map QCD in the scaling region of the RW transition. Furthermore, as a preliminary result we discuss how the Lee-Yang edge singularity can be used to probe the chiral phase transition in QCD. The singularity obtained close to the chiral phase transition temperature Tc seems to be in agreement with the expected scaling of the Lee-Yang edge singularity. As an outlook, we discuss the scaling of the Lee-Yang edge singularity in the vicinity of a possible critical end point in QCD, at even lower temperatures. In the future, such a scaling analysis might hint on the existence and the location of the critical end point. The work presented here is a part of an ongoing project of Bielefeld Parma joint collaboration., 8 pages and 6 figures. Contribution to the 38th international Lattice conference 2021, 26-30 July 2021, online Zoom/Gather @ MIT, USA

Thimble regularisation of Yang Mills theories is still to a very large extent terra incognita. We discuss a couple of topics related to this big issue. 2d YM theories are in principle good candidates as a working ground. An analytic solution is known, for which one can switch from a solution in terms of a sum over characters to a form which is a sum over critical points. We would be interested in an explicit realisation of this mechanism in the lattice regularisation, which is actually quite hard to work out. A second topic is the inclusion of a topological term in the lattice theory, which is the prototype of a genuine sign problem for pure YM fields. For both these challenging problems we do not have final answers. We present the current status of our study., Comment: 8 pages, 3 figures. Talk at 38th international Lattice conference 2021 online Zoom/Gather@MIT, USA

For the first time, the real-time thermal activation of the NH4-omega zeolite (NH4-omega) was investigated through in situ synchrotron X-ray powder diffraction combined with neutron diffraction. The experimental approach allowed to study the precursor thermal behaviour upon heating, continuously monitoring the evolution of its structural features determined by NH4 ions and TMA calcination and dehydration processes. The activation of the precursor (H-omega sample) is fully reached at ⁓600 °C, when all the NH4 content has been released, dehydration mostly occurred and TMA degradation completed. From a structural point of view, Rietveld structural refinements highlighted relevant structural changes. In particular variations in intertetrahedral angles allowed to make hypothesis about the possible distribution of Bronsted acid sites on the framework oxygen atoms. The hypothesis was corroborated through the neutron Rietveld refinement of the deuterated and calcined omega (D-omega sample) that revealed the presence of two acid sites: D1 and D2 located on O5 and O2 framework oxygen atoms, respectively. Besides, neutron data confirmed the strong relation among framework and Bronsted acid sites geometry and short- and/or long-range interactions. In summary, non-conventional sources were successfully used to probe both activation and formation of acidic sites in omega precursor as well as determine the number and location of Bronsted sites in the deuterated omega.

DUT-67 zirconium-thiophenedicarboxylate (TDC) MOFs have been synthesized in the presence of formic acid from different zirconium precursors. The materials formed have been characterized by X-ray diffraction, nitrogen sorption, scanning electron microscopy, and thermal gravimetry. Rietveld structure refinement has permitted to localize inside the microporosity zirconium and oxygen atoms of extraframework clusters (EFCs), whose conformation depended on the nature of the zirconium precursor. Dissolution-condensation processes of ZrCl4 and ZrOCl2 during the synthesis gave rise to Zr6 EFCs in one of every six cuboctahedral pores. Less numerous zirconia-like Zr12 oxo-clusters were formed from Zr isopropylate, whereas characteristic Zr8 nitro-clusters were formed from Zr oxonitrate. The distances between oxygen atoms of EFCs and framework were compatible with the presence of additional TDC linkers connected to the EFCs. The results have been interpreted in terms of competition between Zr species during the condensation of the MOF network.

Copper and nickel mixed catalysts obtained by calcination of iron and aluminium hydrotalcites (layered double hydroxides, LDH) have been tested in the conversion of a lignin model dimer in subcritical methanol. Phase distribution and textural properties of the catalysts were characterized by X-ray diffraction Rietveld analysis and N2 physisorption. The presence of copper was critical for effective hydrogenation, both by direct hydrogen transfer from methanol to aldehyde groups and by reactivity of products from methanol reforming. TPR experiments showed that the hydrogenation activity was promoted by an enhanced reducibility of the Cu-catalysts, related to the presence of other oxide components. Characterisation of the catalysts after reaction indicated that metallic copper was formed by the reduction of CuO by methanol and that modifications of the oxide catalysts in the reaction medium played a major role in the formation of active sites.

The first twenty years of operation of gravitational-wave interferometers have shown that these detectors are affected by physical disturbances from the surrounding environment. These are seismic, acoustic, or electromagnetic disturbances that are mainly produced by the experiment infrastructure itself. Ambient noise can limit the interferometer sensitivity or potentially generate transients of non-astrophysical origin. Between 1 April 2019 and 27 March 2020, the network of second generation interferometers&mdash, LIGO, Virgo and GEO&mdash, performed the third joined observing run, named O3, searching for gravitational signals from the deep universe. A thorough investigation has been done on each detector before and during data taking in order to optimize its sensitivity and duty cycle. In this paper, we first revisit typical sources of environmental noise and their coupling paths, and we then describe investigation methods and tools. Finally, we illustrate applications of these methods in the hunt for environmental noise at the Virgo interferometer during the O3 run and its preparation phase. In particular, we highlight investigation techniques that might be useful for the next observing runs and the future generation of terrestrial interferometers.