jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: David Fernández Rivas | Pedro Cintas | Jarka Glassey | Daria C. Boffito
Source: Ultrasonics Sonochemistry (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Ultrasound and sonochemistry enhance education outcomes: From fundamentals and applied research to entrepreneurial potential With this manuscript we aim to initiate a discussion specific to educational actions around ultrasonics sonochemistry. The importance of these actions does not just derive from a mere pedagogical significance, but they can be an exceptional tool for illustrating various concepts in other disciplines, such as process intensification and microfluidics. Sonochemistry is currently a far-reaching discipline extending across different scales of applicability, from the fundamental physics of tiny bubbles and molecules, up to process plants. This review is part of a special issue in Ultrasonics Sonochemistry, where several scholars have shared their experiences and highlighted opportunities regarding ultrasound as an education tool. The main outcome of our work is that teaching and mentorship in sonochemistry are highly needed, with a balanced technical and scientific knowledge to foster skills and implement safe protocols. Applied research typically features the use of ultrasound as ancillary, to merely enhance a given process and often leading to poorly conceived experiments and misunderstanding of the actual effects. Thus, our scientific community must build a consistent culture and monitor reproducible practices to rigorously generate new knowledge on sonochemistry. These practices can be implemented in teaching sonochemistry in classrooms and research laboratories. We highlight ways to collectively provide a potentially better training for scientists, invigorating academic and industry-oriented careers. A salient benefit for education efforts is that sonochemistry-based projects can serve multidisciplinary training, potentially gathering students from different disciplines, such as physics, chemistry and bioengineering. Herein, we discuss challenges, opportunities, and future avenues to assist in designing courses and research programs based on sonochemistry. Additionally, we suggest simple experiments suitable for teaching basic physicochemical principles at the undergraduatelevel. We also provide arguments and recommendations oriented towards graduate and postdoctoral students, in academia or industry to be more entrepreneurial. We have identified that sonochemistry is consistently seen as a 'green' or sustainable tool, which particular appeal to process intensification approaches, including microfluidics and materials science. We conclude that a globally aligned pedagogical initiative and constantly updated educational tools will help to sustain a virtuous cycle in STEM and industrial applications of sonochemistry. Sonochemistry ; Ultrasound ; Nanotechnology ; Materials science ; Chemistry ; Medicine ; Organic chemistry Ultrasound and Cavitation Phenomena
Authors: P. Suraj | Sreehari Sreekumar | P. Arun | C. Muraleedharan
Source: Journal of Analytical and Applied Pyrolysis (article, 2024-04-18)
Field: Materials Science — Materials Chemistry

Feasibility study of coffee husk char-derived carbon dots to enhance solar photovoltaic-thermal applications Husk ; Char ; Photovoltaic system ; Pyrolysis ; Materials science ; Thermal ; Carbon fibers ; Chemical engineering ; Process engineering ; Waste management ; Composite material ; Engineering ; Composite number ; Physics Carbon and Quantum Dots Applications ; Caching and Content Delivery ; Electromagnetic wave absorption materials
Authors: Athanasios Skandalis | Theodore Sentoukas | Dimitriοs Selianitis | Anastasia Balafouti | Stergios Pispas
Source: Materials (article, 2024-04-23)
Field: Chemistry — Organic Chemistry

Using RAFT Polymerization Methodologies to Create Branched and Nanogel-Type Copolymers This review aims to highlight the most recent advances in the field of the synthesis of branched copolymers and nanogels using reversible addition-fragmentation chain transfer (RAFT) polymerization. RAFT polymerization is a reversible deactivation radical polymerization technique (RDRP) that has gained tremendous attention due to its versatility, compatibility with a plethora of functional monomers, and mild polymerization conditions. These parameters lead to final polymers with good control over the molar mass and narrow molar mass distributions. Branched polymers can be defined as the incorporation of secondary polymer chains to a primary backbone, resulting in a wide range of complex macromolecular architectures, like star-shaped, graft, and hyperbranched polymers and nanogels. These subcategories will be discussed in detail in this review in terms of synthesis routes and properties, mainly in solutions. Reversible addition−fragmentation chain-transfer polymerization ; Chain transfer ; Raft ; Polymerization ; Copolymer ; Molar mass ; Polymer ; Nanogel ; Polymer chemistry ; Radical polymerization ; Monomer ; Materials science ; Living free-radical polymerization ; Chemical engineering ; Nanotechnology ; Drug delivery ; Composite material Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers ; Polymer Surface Interaction Studies
Authors: Monica Pazos Urrea | Simon Meilinger | Felix Herold | Jithin Gopakumar | Enrico Tusini | Andrea De Giacinto | Anna Zimina | Jan‐Dierk Grunwaldt | De Chen | Magnus Rønning
Source: ACS Catalysis (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Aqueous Phase Reforming over Platinum Catalysts on Doped Carbon Supports: Exploring Platinum–Heteroatom Interactions A series of platinum catalysts supported on carbon nanofibers with various heteroatom dopings were synthesized to investigate the effect of the local platinum environment on the catalytic activity and selectivity in aqueous phase reforming (APR) of ethylene glycol (EG). Typical carbon dopants such as oxygen, nitrogen, sulfur, phosphorus, and boron were chosen based on their ability to bring acidic or basic functional groups to the carbon surface. In situ X-ray absorption spectroscopy (XAS) was used to identify the platinum oxidation state and platinum species formed during APR of EG through multivariate curve resolution alternating least-squares analysis, observing differences in activity, selectivity, and platinum local environment among the catalysts. The platinum-based catalyst on the nitrogen-doped carbon support demonstrated the most favorable properties for H<sub>2</sub> production due to high Pt dispersion and basicity (H<sub>2</sub> site time yield 22.7 h<sup>-1</sup>). Direct Pt-N-O coordination was identified by XAS in this catalyst. The sulfur-doped catalyst presented Pt-S contributions with the lowest EG conversion rate and minimal production of the gas phase components. Boron and phosphorus-doped catalysts showed moderate activity, which was affected by low platinum dispersion on the carbon support. The phosphorus-doped catalyst showed preferential selectivity to alcohols in the liquid phase, associated with the presence of acid sites and Pt-P contributions observed under APR conditions. Platinum ; Heteroatom ; Catalysis ; Aqueous solution ; Carbon fibers ; Phase (matter) ; Chemistry ; Inorganic chemistry ; Materials science ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Yiwei Liu | Jianyu Zhang | Xiaohui Wang | Zhixin Xie | Heng Zheng | Sheng Zhang | Xu‐Min Cai | Yu Zhao | Carl Redshaw | Yonggang Min | Xing Feng
Source: The Journal of Organic Chemistry (article, 2024-02-16)
Field: Materials Science — Materials Chemistry

Pyrene-Based Deep-Blue Fluorophores with Narrow-Band Emission High-efficiency narrow-band luminescent materials have attracted intense interest, resulting in their great colorimetric purity. This has led to a variety of high-tech applications in high-definition displays, spectral analysis, and biomedicine. In this study, a rigid pyrene core was employed as the molecular backbone, and four narrow-band pyrene-based blue emitters were synthesized using various synthetic methods (such as Lewis-acid catalyzed cyclization domino reactions, Pd-catalyzed coupling reactions like Suzuki-Miyaura and Sonogashira). Due to the steric effect of the hydroxy group at the 2-position, the target compounds exhibit deep blue emission (<429 nm, CIEy < 0.08) with full width at half-maximum (FWHM) less than 33 nm both in solution and when solidified. The experimental and theoretical results indicated that the substituents at the 1- and 3-positions afford a large dihedral angle with the pyrene core, and the molecular motion is almost fixed by multiple intra- and intermolecular hydrogen bonding interactions in the crystallized state, leading to a suppression of the vibrational relaxation of the molecular structure. Moreover, we observed that the suppression of the vibrational relaxation in the molecular structures and the construction of rigid conjugated structures can help develop narrow-band organic light-emitting materials. Pyrene ; Fluorophore ; Steric effects ; Sonogashira coupling ; Photochemistry ; Conjugated system ; Chemistry ; Dihedral angle ; Intermolecular force ; Relaxation (psychology) ; Materials science ; Hydrogen bond ; Molecule ; Catalysis ; Fluorescence ; Organic chemistry ; Palladium ; Optics ; Polymer Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Catalytic Cross-Coupling Reactions
Authors: Nutth Tuchinda | Christopher A. Schuh
Source: npj Computational Materials (article, 2024-04-12)
Field: Materials Science — Materials Chemistry

Computed entropy spectra for grain boundary segregation in polycrystals Abstract Grain boundary solute segregation influences most bulk material properties, and understanding solute thermodynamics at grain boundaries is critical for engineering them. However, the vast grain boundary space in polycrystals is challenging to evaluate due to its size, especially for the intrinsically hard-to-compute segregation excess entropy. Here data science methods are used to generate a database of site-wise grain boundary segregation entropy spectra for 155 dilute binary alloys within the harmonic approximation. The spectral framework allows scale bridging between the calculated atomistic site-wise energy-entropy spectra and macroscopic segregation entropy estimates. The results affirm that macroscopic averaging is not sufficient: a spectral treatment of grain boundary segregation is needed to accurately model bulk temperature dependence of grain boundary solute segregation. The calculated spectral entropy database and thermodynamic framework can be applied for both understanding segregation experiments and alloy design exercises, paving the way to a finite-temperature grain boundary genome. Grain boundary ; Materials science ; Thermodynamics ; Statistical physics ; Entropy (arrow of time) ; Spectral line ; Binary number ; Configuration entropy ; High entropy alloys ; Alloy ; Physics ; Mathematics ; Metallurgy ; Microstructure Microstructure and mechanical properties ; High Temperature Alloys and Creep ; Ion-surface interactions and analysis
Authors: Fatih İslamoğlu
Source: Prospects in Pharmaceutical Sciences (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Molecular docking, bioactivity, adme, toxicity risks, and quantum mechanical parameters of some 1,2-dihydroquinoline derivatives were calculated theoretically for investigation of its use as a pharmaceutical active ingredient in the treatment of multiple sclerosis (MS) In this study, some 1,2-dihydroquinoline derivatives, which have not been synthesized before, were designed, and their usability in the treatment of multiple sclerosis (MS) was investigated. Firstly, a docking study was conducted between the designed molecules and the target proteins (3PP4, 6OBD, 7YXA, and 7TD4) that interact with drugs (International Nonproprietary Name (INN): Ocrelizumab, Alemtuzumab, and Siponimod) used in the treatment of MS. ADME (absorption, distribution, metabolism, and excretion) properties (Boiled Egg graph, bioavailability radar, physicochemical properties, lipophilicity, water solubility, pharmacokinetics, drug similarity, and medicinal chemistry) were analyzed. Bioactivity score, drug-likeness score, drug score, toxicity risks (mutagenic, tumorigenic, irritant, reproductive effective, fathead minnow LC50 (96 hours), daphnia magna LC50 (48 hours), oral rat LD50), bioconcentration factor, and density values were calculated. Quantum mechanical parameters include highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), chemical potential (μ), electron affinity (EA), global softness (S), global hardness (η), ionization potential (IP), total energy, dipole moments, and electrophilicity (ω) values were also calculated for all molecules. As a result of the data obtained from all these studies, (7-(diethylamino)-1,2-dihydroquinolin-3-yl)(6-(diethylamino)-2,3-dihydro-1H-indazol-1-yl)methanone was determined to be the most ideal molecule that can be used as a pharmaceutical active ingredient in the treatment of MS. Bond angles, bond lengths, Mulliken atomic charges, and molecular electrostatic potential (MEP) were calculated for this ideal molecule, and the structure of the molecule was explained in a multifaceted way. ADME ; Active ingredient ; Ingredient ; Pharmacology ; Docking (animal) ; Quantum chemical ; Toxicity ; Biochemical engineering ; Chemistry ; Computational biology ; Drug ; Toxicology ; Medicine ; Organic chemistry ; Molecule ; Biology ; Engineering ; Food science ; Veterinary medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Shengtao Zhang | Jinhong Li | Jieyu Zhou | Pengyue Xu | Yan Liu | Yongmin Zhang | Shaoping Wu
Source: Talanta (article, 2024-10-02)
Field: Materials Science — Materials Chemistry

Modulating carbon dots from aggregation-caused quenching to aggregation-induced emission and applying them in sensing, imaging and anti-counterfeiting Chemistry ; Quenching (fluorescence) ; Aggregation-induced emission ; Luminescence ; Carbon fibers ; Photochemistry ; Near-infrared spectroscopy ; Chemical engineering ; Nanotechnology ; Fluorescence ; Optoelectronics ; Optics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Hassan Gashmard | H. Shakeripour | Mojtaba Alaei
Source: Scientific Reports (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

Predicting superconducting transition temperature through advanced machine learning and innovative feature engineering Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces the challenge of achieving superconductivity at room temperature. In recent years, Artificial Intelligence (AI) approaches have emerged as a promising tool for predicting such properties as transition temperature (T<sub>c</sub>) to enable the rapid screening of large databases to discover new superconducting materials. This study employs the SuperCon dataset as the largest superconducting materials dataset. Then, we perform various data pre-processing steps to derive the clean DataG dataset, containing 13,022 compounds. In another stage of the study, we apply the novel CatBoost algorithm to predict the transition temperatures of novel superconducting materials. In addition, we developed a package called Jabir, which generates 322 atomic descriptors. We also designed an innovative hybrid method called the Soraya package to select the most critical features from the feature space. These yield R<sup>2</sup> and RMSE values (0.952 and 6.45 K, respectively) superior to those previously reported in the literature. Finally, as a novel contribution to the field, a web application was designed for predicting and determining the T<sub>c</sub> values of superconducting materials. Superconductivity ; Computer science ; Artificial intelligence ; Field (mathematics) ; Machine learning ; Superconducting transition temperature ; Feature engineering ; Feature (linguistics) ; Materials science ; Physics ; Condensed matter physics ; Deep learning ; Mathematics Machine Learning in Materials Science ; Topic Modeling ; Nuclear Physics and Applications
Authors: Christopher L. Rom | Andrew C. Novick | Matthew J. McDermott | Andrey A. Yakovenko | Jessica R. Gallawa | Gia Thinh Tran | Dominic Cudjoe Asebiah | Emily N. Storck | Brennan C. McBride | Rebecca C. Miller | Amy L. Prieto | Kristin A. Persson | Eric S. Toberer | Vladan Stevanović | Andriy Zakutayev | James R. Neilson
Source: Journal of the American Chemical Society (article, 2024-01-31)
Field: Chemistry — Inorganic Chemistry

Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN<sub>2</sub> and CaHfN<sub>2</sub> Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product phases often have high cohesive energies that inhibit diffusion. Here, we report the synthesis of two new phases, calcium zirconium nitride (CaZrN<sub>2</sub>) and calcium hafnium nitride (CaHfN<sub>2</sub>), by solid state metathesis reactions between Ca<sub>3</sub>N<sub>2</sub> and <i>M</i>Cl<sub>4</sub> (<i>M</i> = Zr, Hf). Although the reaction nominally proceeds to the target phases in a 1:1 ratio of the precursors via Ca<sub>3</sub>N<sub>2</sub> + <i>M</i>Cl<sub>4</sub> → Ca<i>M</i>N<sub>2</sub> + 2 CaCl<sub>2</sub>, reactions prepared this way result in Ca-poor materials (Ca<sub><i>x</i></sub><i>M</i><sub>2-<i>x</i></sub>N<sub>2</sub>, <i>x</i> < 1). A small excess of Ca<sub>3</sub>N<sub>2</sub> (ca. 20 mol %) is needed to yield stoichiometric Ca<i>M</i>N<sub>2</sub>, as confirmed by high-resolution synchrotron powder X-ray diffraction. <i>In situ</i> synchrotron X-ray diffraction studies reveal that nominally stoichiometric reactions produce Zr<sup>3+</sup> intermediates early in the reaction pathway, and the excess Ca<sub>3</sub>N<sub>2</sub> is needed to reoxidize Zr<sup>3+</sup> intermediates back to the Zr<sup>4+</sup> oxidation state of CaZrN<sub>2</sub>. Analysis of computationally derived chemical potential diagrams rationalizes this synthetic approach and its contrast from the synthesis of MgZrN<sub>2</sub>. These findings additionally highlight the utility of <i>in situ</i> diffraction studies and computational thermochemistry to provide mechanistic guidance for synthesis. Chemistry ; Ternary operation ; Nitride ; Nanotechnology ; Organic chemistry Inorganic Chemistry and Materials ; Machine Learning in Materials Science ; Metal and Thin Film Mechanics
Authors: Christopher Sheldon | Joachim Paier | Denis Usvyat | Joachim Sauer
Source: Journal of Chemical Theory and Computation (article, 2024-02-08)
Field: Materials Science — Materials Chemistry

Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111) The hybrid QM:QM approach is extended to adsorption on transition metal surfaces. The random phase approximation (RPA) as the high-level method is applied to cluster models and, using the subtractive scheme, embedded in periodic models which are treated with density functional theory (DFT) that is the low-level method. The PBE functional, both without dispersion and augmented with the many-body dispersion (MBD), is employed. Adsorption of methane and ethane on the Pt(111) surface is studied. For methane in a 2 × 2 surface cell, the hybrid RPA:PBE and RPA:PBE+MBD results, -14.3 and -16.0 kJ mol<sup>-1</sup>, respectively, are in close agreement with the periodic RPA value of -13.8 kJ mol<sup>-1</sup> at significantly reduced computational cost (factor of ∼50). For methane and ethane, the RPA:PBE results (-14.3 and -17.8 kJ mol<sup>-1</sup>, respectively) indicate underbinding relative to energies derived from experimental desorption barriers for relevant loadings (-15.6 ± 1.6 and -27.2 ± 2.9 kJ mol<sup>-1</sup>, respectively), whereas the hybrid RPA:PBE+MBD results (-16.0 and -24.9 kJ mol<sup>-1</sup>, respectively) agree with the experiment well within experimental uncertainty limits (deviation of -0.4 ± 1.5 and +2.3 ± 2.9 kJ mol<sup>-1</sup>, respectively). Finding a cluster that adequately and robustly represents the adsorbate at the bulk surface is important for the success of the RPA-based QM:QM scheme for metals. Platinum ; Methane ; Adsorption ; Transition metal ; Metal ; Chemistry ; Computational chemistry ; Materials science ; Nanotechnology ; Physical chemistry ; Inorganic chemistry ; Chemical physics ; Organic chemistry ; Catalysis Catalytic Processes in Materials Science ; Advanced Chemical Physics Studies ; Quantum, superfluid, helium dynamics
Authors: Gamze Çamlık | Besa Bilakaya | Esra Küpeli Akkol | Adrian Joshua Velaro | Siddhanshu Wasnik | Adi Muradi Muhar | İsmail Tuncer Değim | Eduardo Sobarzo‐Sánchez
Source: Pharmaceuticals (article, 2024-10-19)
Field: Materials Science — Materials Chemistry

Oral Active Carbon Quantum Dots for Diabetes Based on these results, the products have potential therapeutic advantages in diabetes management through their increased efficacy and may have reduced side effects compared to the control group. Quantum dot ; Carbon quantum dots ; Diabetes mellitus ; Medicine ; Nanotechnology ; Computer science ; Materials science ; Endocrinology Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Nanocluster Synthesis and Applications
Authors: Keiichiro Takahashi | Hiroshi Mamitsuka | Masatoshi Tosaka | Nanyi Zhu | Shigeru Yamago
Source: Polymer Chemistry (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

CoPolDB: a copolymerization database for radical polymerization CoPolDB, a database of radical copolymerization with many useful graphical user interface functions, is created. Users can intuitively understand copolymerization kinetics and structures through graphics and design copolymers according to monomer reactivity. Copolymer ; Reactivity (psychology) ; Monomer ; Polymerization ; Polymer chemistry ; Kinetics ; Computer science ; Chemistry ; Materials science ; Polymer science ; Organic chemistry ; Polymer ; Physics Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods ; Machine Learning in Materials Science
Authors: Andrea Fantin | Anna M. Manzoni | Hauke Springer | Reza Darvishi Kamachali | R. Maaß
Source: Materials Research Letters (article, 2024-03-22)
Field: Materials Science — Materials Chemistry

Local lattice distortions and chemical short-range order in MoNbTaW Extended X-ray absorption fine structure (EXAFS) conducted on an equiatomic MoNbTaW <i>bcc</i> medium-entropy alloy that was annealed at 2273 K reveals unexpectedly small 1<sup>st</sup> and 2<sup>nd</sup> shell element-specific lattice distortions. An experimental size-mismatch parameter, δexp, is determined to be ca. 50% lower than the corresponding calculated value. Around W, short-range order (SRO) preferring 4<i>d</i> elements in the 1<sup>st</sup> and 2<sup>nd</sup> shells persists. A Nb-W ordering is found, which is reminiscent of ordering emerging at lower temperatures in the B2(Mo,W;Ta,Nb)- and B32(Nb,W)-phases. With high-temperature ordering preferences in <i>fcc</i> also foreshadowing low-temperature phase, these findings suggest a general feature of high-temperature SRO. A medium-entropy MoNbTaW <i>bcc</i> alloy annealed at 2273 K shows still signs of short-range ordering which relate to its segregational behavior at lower temperatures, corroborating observations on <i>fcc</i> alloys. Materials science ; Lattice (music) ; Short range order ; Condensed matter physics ; Crystallography ; Chemical physics ; Physics MXene and MAX Phase Materials ; Inorganic Chemistry and Materials ; Intermetallics and Advanced Alloy Properties