Eric Cardona Romani

#QTNano: https://lnkd.in/dsWJkTTv Exploring the Potential of MXenes via DFT Calculations MXenes are two-dimensional materials that are becoming very popular for various technological uses, such as in electrodes and supports for single atom catalysts. Although many studies have been conducted, we still don't fully understand how MXenes interact with ionic liquids, which is important for improving the charge-discharge rates of these systems. In our study, we looked at how ionic liquids interact with surfaces of Ti3C2Tx MXenes (where T can be F, O, or OH) using advanced computational methods. We found that MXenes with F and O were stable when interacting with ionic liquids, while those with OH experienced significant structural changes when interacting with positive ions. The strength of the interaction between the MXenes and molecular species ranged from -1.10 to -7.36 eV. This indicates that both Coulombic (electric charge) and induction (caused by the presence of another electric field) interactions play a role due to the charge transfer between the MXenes and the adsorbed species. For MXenes with F and O, the adsorption of ionic pairs was mainly due to dispersion interactions, which accounted for at least 84% of the total adsorption energy. Importantly, the adsorption of ionic pairs did not significantly change the electronic properties of the stable MXene structures. Our findings help improve our understanding of MXene-ionic liquid interfaces and can lead to better control and prediction of the behavior of these systems in practical applications.

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Poster organized by Dr. Ramiro M. dos Santos (QTNano Postdoc) to be presented at the São Paulo School of Advanced Science on Quantum Materials at the Institute of Physics, University of São Paulo!  This poster compile few recent students from our team (Dr. Ramiro M. dos Santos, Iván de Jesús Ornelas Cruz, Matheus Paes Lima, João Gabriel Danelon) on the study of perovskites-based materials for photovoltaic applications. https://lnkd.in/dh_pKXT3

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The tuning of the structural and electronic properties of two-dimensional semiconductor monolayers is highly desirable for designing van der Waals heterostructures, which can be employed for several optoelectronic applications. In 2022, we published in collaboration with Matheus P. Lima (UFSCar) a theoretical investigation based on the combination of spin-polarized density functional theory calculations and alloying structures generated by the special quasirandom structure method to investigate the energetic stability and band gap engineering of the compounds Mo𝑥⁢Cr1−𝑥⁢Se2 and W𝑥⁢Cr1−𝑥⁢Se2 as a function of the Cr composition for 𝑥=0 up to 1. We found that even a small concentration of Cr already flattens the low-energy electronic bands and decreases the fundamental electronic band gap. Due the lattice mismatch of the compounds CrSe2 and Mo(W)Se2, the renormalization of the electronic properties is nonlinear as a function of the Cr composition. We found bowing parameters for the work function and band gap that change in magnitude from 0.066 to 1.178e⁢V, respectively. From our analyses, Cr alloying decreases the band gap of these monolayers in the direction of the maximum performance band gap predicted by the Shockley-Queisser limit for photovoltaic applications. Band alignment analysis reveals that stacks of Mo(W)𝑥⁢Cr1−𝑥⁢Se2 monolayers with particular compositions 𝑥 can form type II heterojunctions with a high solar harvesting efficiency. https://lnkd.in/ditKBDWC https://lnkd.in/d9v8759g

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🔔 Welcome you to read one of our papers published "Current Advances in #Nanomaterials Affecting Functions and #Morphology of #Platelets" by Dr. Xiaohui Wang et al. 🔗 𝐋𝐢𝐧𝐤 𝐨𝐟 𝐭𝐡𝐞 𝐩𝐚𝐩𝐞𝐫: https://brnw.ch/21wLbQP 🎓This review is intended to summarize the effects of NPs on platelet activation, aggregation, release, and #apoptosis, as well as their effects on membrane #proteins and morphology in order to shed light on such key issues as how to reduce their adverse reactions in the blood system, which should be taken into consideration in NP #engineering. #MDPI #openaccess #openscience #publishing #review

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📣Highly-Cited Papers #Article Fabrication of Functional Super-Hydrophilic TiO2 Thin Film for pH Detection by Cheng Chen, Yalei Zhang, Han Gao, Kun Xu and Xiliang Zhang 👉https://lnkd.in/ev8Ea57t MDPI Jiangsu University Henan University of Technology #pHsensitiveelectrode #superhydrophilic #TiO2thinfilm #chemicaletching This article belongs to the Section Electrochemical Devices and Sensors https://lnkd.in/e-zPZdy5

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Congratulations to the editors and authors of "Synthesis and Applications in Chemistry and Materials" on the publication of this 4 volume major reference! Truly a team effort by led by senior researchers from University of Lisbon, Armando J L Pombeiro, Kamran T Mahmudov, M Fátima C Guedes da Silva! Chemistry and Material Sciences naturally depend greatly on #Synthesis as the initial stage for the existence of compounds and materials with desired behaviors, within the overall streamline of Design/Synthesis — Properties — Application/Function, and their relations. Such a general approach is of a too wide scope to be properly treated in a single set of publications, but this one on "Synthesis and Applications in Chemistry and Materials" restricts itself by aiming to show the strength and international character of the current research in synthetic chemistry that is being developed in Portugal or abroad by teams that cooperate with this country. Hence, it gathers representative contributions of main Portuguese research groups and foreign collaborating ones. Nevertheless, the topic should be understood in a wide sense, being open to types of studies with significance on #SustainableSynthesis and applications in #chemistry, #materials and/or related sciences. Roger GUILARD Claudio Pettinari ALESSIA TOMBESI Flávio Figueira Joao Rocha Sib Sankar Mal Gil Fraqueza Ana Luísa De Sousa Coelho (PharmD, PhD) Pedro V. Baptista Ekaterina Pakrieva Alexey Pestryakov Read the chapter on "Molybdenum Enzymes: An Unexploited Biotechnological Treasure and a Challenge for Medicine" for free @ https://lnkd.in/g9FYxN_n More about the set @ https://lnkd.in/gZPPcshK

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In this work, we investigated the synthesis temperature effect on the crystal growth of Eu-doped ceria nanostructures synthesized via the microwave-assisted hydrothermal method and how it influences their red-light emission. Sphere-like nanoparticles, nanorods, nanorods/nanocubes, and nanocubes were obtained by gradually increasing the synthesis temperature. The structural analysis revealed that the nanocubes displayed higher crystallinity and lower structural disorder in comparison to the other morphologies. X-ray photoelectron spectroscopy (XPS) spectroscopy showed that oxygen vacancies were the predominant defect. The intensity of the photoluminescence emissions of the nanocubes was 60 times higher than that of the sphere-like nanoparticles and nanorods, indicating that the structural symmetry in this morphology is suitable for doping with Eu3+, displaying greater photoluminescence efficiency. The nanocubes also displayed excellent red-light emission, with coordinates (0.63,0.37) close to the red RGB primary at (0.64, 0.32). The lifetime values increased with higher synthesis temperatures. This trend suggests a structural correlation of different morphologies, defects, and homogeneity of the Eu3+ distribution in the crystal lattice and the photoluminescence emission and quenching. Therefore, we showed that controlling the morphology of Eu-doped CeO2 nanostructures is a powerful tool to improve its photoluminescence properties, which is valuable for applications as a red phosphor. #CDMF #CEPID #FAPESP

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#QTNano: CeO2-based materials have played a critical role in catalysis, where the substrate particles have reduced in size year by year due to experimental achievements in synthesis control. Thus, there is increasing interest to improve our atomistic understanding of the structural and energetic properties of mixed CeO2-based nanoparticles of 1 nm to 5 nm. https://lnkd.in/d_BcUSnD

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#SpecialIssue Open for #Submissions! Advances in Biomass-Based Electrocatalysts #GuestEditors: Dr. Diana Fernandes and Dr. Andreia Peixoto, Universidade do Porto 👉Find this #issue at: https://lnkd.in/dUhXsK69 In #Section: Electrocatalysis 👉Find this #section at: https://lnkd.in/erzru8wx Looking forward to your contributions! #biomass #biomassvalorization #electrocatalysis #sustainable #energy #electrocatalysts #electrodematerials #energyconversion #energystorage #electrocatalytic #hydrogenation

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🌌 CENTRA Research News! 🌌 João Santos and Vítor Cardoso, #PhD student and #professor at Instituto Superior Técnico, published a paper in Physical Review D - American Physical Society: "Radiation reaction in weakly magnetized black holes: Can the tail term be ignored in the strong field regime?" Their study investigates radiation from charged particles around a Schwarzschild black hole in a uniform magnetic field, finding that the nonlocal tail term in the radiation reaction force is essential for capturing particle dynamics, contrary to previous claims. This term is only negligible when the magnetic force greatly dominates the gravitational force. Additionally, they report a "horizon dominance effect," where the energy absorbed by the black hole increases with decreasing particle velocity. This research offers new insights into black hole dynamics and particle behavior in strong gravitational and magnetic fields. 🔗 Learn more: https://lnkd.in/dYmQgfam #Physics #BlackHoles #RadiationReaction #ScientificResearch #CENTRA #Astrophysics #Gravitation #Innovation

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#QTNano: Perovskite materials have garnered significant attention in the field of solar cell technology due to their exceptional optoelectronic properties and ease of fabrication. One aspect of perovskite materials that researchers are particularly interested in is their phase transition behavior. These materials can undergo structural transformations, such as transitioning from a cubic to a hexagonal phase, under certain conditions. Understanding and harnessing these phase transitions are crucial for optimizing the performance and stability of perovskite solar cells. The transition from a cubic to a hexagonal phase, for example, can significantly alter the electronic and optical properties of the material. This phase transition may lead to changes in the bandgap, carrier mobility, and defect density, which in turn affect the efficiency and stability of solar cells. Moreover, the phase transition behavior of perovskite materials can be influenced by external factors such as temperature, pressure, and chemical composition. By carefully controlling these parameters, researchers can tailor the phase transition process to achieve desired material properties and device performance. #QTNano #DFT #Perovskites #structures #phasetransition https://lnkd.in/dASxjgcp

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#QTNano: Metal Clusters Interaction with CeO2 Surfaces The study of transition metal (TM) clusters supported on ceria (CeO2) is crucial for advancing various technological applications, including catalysis, energy storage, and environmental protection. Addressing these questions can lead to more efficient and effective use of CeO2-based materials. Below, we summarize few findings from one old publication from our group based on density functional theory (DFT) calculations for the interaction of 13-atom TM clusters (specifically Pd, Ag, Pt, and Au) with the CeO2(111) surface. Cluster Structure and Stability: The TM13 clusters form stable, pyramidal-like structures on the CeO2(111) surface in their lowest energy configurations. The arrangement follows a specific stacking sequence: TM atoms at the top, followed by layers of four and eight TM atoms, and finally the CeO2(111) surface. These clusters tend to adopt two-dimensional structures only at higher energy states. Oxidation State Changes: The interaction between the TM clusters and the CeO2 surface induces a change in the oxidation state of a few Ce atoms in the topmost layer. Specifically, three out of sixteen Ce atoms change from CeIV (which has itinerant f-electrons) to CeIII (which has localized f-electrons). This alteration in oxidation state is a critical factor influencing the material's properties and reactivity. Charge Flow Dynamics: The study revealed a significant charge transfer from the TM atoms to the CeO2 surface. This charge flow is driven by the difference in electronegativity between the TM and oxygen (O) atoms. However, the charge distribution is not uniform due to the pressure exerted by the TM clusters on the underlying O ions. This pressure causes a decrease in the ionic charge of the O ions beneath the cluster and an increase in the charge of the surrounding O ions. Strain and Structural Implications: The charge flow predominantly from the TM8 layer to the topmost O layer affects the Ce atoms' ability to transfer charge to the O atoms. This results in a decreased effective cationic charge for some Ce atoms, causing them to change their oxidation state from IV to III. The larger size of the CeIII cations introduces strain within the topmost Ce layer, which subsequently impacts the location of the CeIII cations and the overall structure of the TM13 clusters. Why This Matters: (1) Catalysis -- Many catalytic processes depend on the oxidation states of Ce atoms. (2) Energy Storage -- CeO2 is used in solid oxide fuel cells and other energy storage systems. Insights into how TM clusters affect the material's properties can lead to more efficient energy storage solutions. (3) Environmental Protection -- CeO2-based materials are used in environmental applications such as pollutant removal. https://lnkd.in/dfnT7VYA

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#QTNano: Despite high photo-conversion efficiency, the short long-term stability and toxicity issues have prevented lead-based perovskites from becoming the standard in high efficiency solar cells. Hence, lead-free perovskites with low inorganic framework dimensionality have attracted great attention because of their optoelectronic properties and superior stability. In this work, we present a combined experimental and theoretical investigation of the structural and optoelectronic properties of three novel highly stable zero-dimensional perovskites (discrete connectivity of the inorganic framework), where fused octahedra [BixIy]z− are interspersed by large organic cations: H2bpy2+ for 1, Hdmphen+ for 2 and the combination of H2terpy+2 and Hterpy+ for 3 (bpy = 4,4-bipyridine, dmphen = 2,9-dimethyl-1,10-phenanthroline, terpy = 2,2′;6′,2′′-terpyridine). https://lnkd.in/dPbRcATZ

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How can PyGGi benefit your glass material discovery research? Here is a testimony from researchers at Universidade Federal de São Carlos - UFSCar Oficial. In the Vitreous Materials Laboratory (LaMaV) of DEMa-UFSCar, PyGGi has facilitated the development of research projects involving undergraduate students and graduate theses to some collaborative work with companies. The focuses of most projects were on developing glass compositions with optimized properties or combinations of properties. PyGGi's algorithms provided extraordinary guidance with the predictions of property values, which, with further refinement (guided by our accumulated experience on glasses) of the suggested compositional ranges, allowed the development of successful formulations and the processing of glasses in very short times (in some cases, in a day). Thus, PyGGi has proven to be a very powerful tool, which, in addition to saving time and resources (reagents, energy, equipment use) enabled, through predictions, a new understanding of the behavior of properties as a function of the components. TRANSFORM OF GLASS DESIGN PROCESS: With the guidance provided by the property predictions made by PyGGi, the development of new glass compositions has certainly become more efficient. Unlike the traditional trial-and-error method, which requires producing a multitude of compositions and performing many measurements with uncertain chances of success, PyGGi allows for the selection and production of compositions in a more targeted manner based on predicted property values. This results in significant savings in valuable time and resources. SUMMARY: The PyGGi is a powerful tool for developing glass compositions with optimized properties or combinations of properties. In addition to saving time and resources, PyGGi's extensive range of functionalities provides an excellent opportunity to explore and understand the influence of components on properties. Based on experiences and projects developed, PyGGi has made a favorable impression at LaMaV, with many new projects planned to utilize it. Overall, experiences with PyGGi have been highly positive, and it would certainly be recommended for use by others. Thank you Prof. Edgar Dutra Zanotto @Andre Tamake Yoshioka for your feedback. #AI #Materials https://lnkd.in/gBWxNQjF

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Nonextensive Statistics in High Energy Collisions | Article by Lucas Q. Rocha, Eugenio Megías, Luis A. Trevisan, Khusniddin K. Olimov, Fuhu Liu and Airton Deppman https://lnkd.in/gYtfFGs6 Institute of Physics | University of Sao Paulo (IFUSP); Universidad de Granada; Universidade Estadual de Ponta Grossa; Physical-Technical Institute of Uzbekistan Academy of Sciences; Shanxi University; MDPI #Statistics #HighEnergy #collision #Physics #OpenAccess This article belongs to the Special Issue Jean Cleymans: A Life for Physics https://lnkd.in/gccp8-kr #Abstract The present paper reports on the methods of the systematic analysis of the high-energy collision distributions—in particular, those adopted by Jean Cleymans. The analysis of data on high-energy collisions, using non-extensive statistics, represents an important part of Jean Cleymans scientific activity in the last decade. The methods of analysis, developed and employed by Cleymans, are discussed and compared with other similar methods. As an example, analyses of a set of the data of proton-proton collisions at the center-of-mass energies, 𝑠−−√=0.9 and 7 TeV, are provided applying different methods and the results obtained are discussed. This line of research has the potential to enlarge our understanding of strongly interacting systems and to be continued in the future.

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#QTNano: https://lnkd.in/di9MkXqY Pairwise van der Waals (vdW) corrections have been routinely added to density functional theory (DFT) adsorption studies of inorganic or organic molecules on solid surfaces, however, comparative studies of the available pairwise corrections, e.g., D2, D3, D3(BJ), TS, and TS+SCS, are quite scarce. We report DFT calculations within the Perdew–Burke–Ernzerhof (PBE) functional to assess the performance of the mentioned pairwise vdW corrections for well-defined transition-metal (TM) systems, namely, the Cu, Pt, and Au bulks in the face-centered cubic structure, close-packed TM substrates (Cu(111), Pt(111), Au(111), Cu9/Pt9/Cu(111), Pt9/Cu9/Cu(111), Au9/Pt9/Au(111), Pt9/Au9/Au(111)), and the adsorption of water and ethanol on the selected substrates, which include strained Pt-monolayers, i.e., a good challenge for pairwise vdW corrections. In general, .................

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Welcome to read and share the newly published paper "Inertial Sensors-Based Assessment of Human Breathing Pattern: A Systematic Literature Review". This excellent paper is written by Rodrigo Martins, Fátima Rodrigues, Susana Costa and Nélson Costa. Read via: https://lnkd.in/gREA6HPV MDPI Universidade do Minho #machinelearning #BreathingPattern

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Seminar | Next Friday (July 12) the International Institute of Physics of the UFRN will host a seminar with Elizaveta Vishnyakova (Universidade Federal de Minas Gerais). The seminar will happen in the auditorium of the IIP at 11:00 am. Members of the local community are invited to participate TITLE: Graded coverings of a supermanifold SPEAKER: Elizaveta Vishnyakova, Federal University of Minas Gerais ABSTRACT: In geometry there is a well-known notion of a covering space. A classical example is the following universal covering: p : R → S^1, t → exp(it). The space of jets can also be considered as a covering of a (super)manifold in the category of graded (super)manifolds. Coverings in the category of graded (super)manifolds we call graded. Another example of this notion is a generalization of a construction of the first obstruction class for splitting a supermanifold suggested by Donagi and Witten in “Super Atiyah classes and obstructions to splitting of supermoduli space”. Our talk is devoted to the notion of graded covering in supergeometry and applications of this idea.

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📣Highly-Cited Papers #Review Chip-Based and Wearable Tools for Isothermal Amplification and Electrochemical Analysis of Nucleic Acids by Claudia Patiti, et al. 👉https://lnkd.in/eqPzNhEy MDPI Università di Siena Università degli Studi di Firenze #isothermalamplification #electrochemicalplatform #nucleicacids #wearablesensors #microfluidics #cancer #viruses #bacteria This article belongs to the Section Analytical Methods, Instrumentation and Miniaturization https://lnkd.in/gJH9tgUY

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