jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Liping Qiao | Zhongqi Ma | Fulong Yan | Sake Wang | Qingyang Fan
Source: Inorganics (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B5N6Al and B5N6C sheets are thermally stable under 500 K. All the B6N6, B5N6Al, and B5N6C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (E) and Poisson’s ratio (v) of the B6N6, B5N6Al, and B5N6C sheets are anisotropic in the xy plane. In addition, the magnetic properties of the B6N6, B5N6Al, and B5N6C sheets have also been investigated. According to the calculation of the magnetic properties, B6N6 sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials. Magnetism ; Boron nitride ; Boron ; Materials science ; Nitride ; Condensed matter physics ; Nanotechnology ; Chemistry ; Physics ; Organic chemistry Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Mary F. Wang | Yunxin Ouyang | Tatiana Segura | David C. Muddiman
Source: Analytical and Bioanalytical Chemistry (article, 2024-06-01)
Field: Chemistry — Spectroscopy

Optimizing neurotransmitter pathway detection by IR-MALDESI-MSI in mouse brain Mass spectrometry imaging ; Matrix (chemical analysis) ; Chemistry ; Derivatization ; Computational biology ; Mass spectrometry ; Biology ; Neuroscience ; Chromatography Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Varun Rajeev Pavizhakumari | Thorbjørn Skovhus | Thomas Olsen
Source: arXiv (Cornell University) (preprint, 2024-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3 The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties constitutes a major challenge and is usually handled by a mean field decoupling scheme. The random phase approximation (RPA) comprises a common approach and is often applied to evaluate critical temperatures although it is well known that the method is only accurate well below the critical temperature. In the present work we compare the performance of the RPA with a different decoupling scheme proposed by Callen as well as the mean field decoupling of interacting Holstein-Primakoff (HP) magnons. We consider three-dimensional (3D) as well as two-dimensional (2D) model systems where the Curie temperature is governed by anisotropy. In 3D, the Callen method is the most accurate in the classical limit, and we show that the Callen decoupling produces the best agreement with experiments for bcc Fe, fcc Ni and fcc Co with exchange interactions obtained from first principles. In contrast, for low spin systems where a quantum mechanical treatment in pertinent, the HP and RPA methods appear are superior to the Callen decoupling. In 2D systems with magnetic order driven by single-ion anisotropy, it is shown that HP fails rather dramatically and both RPA and Callen approaches severely overestimates Curie temperatures. The most accurate approach is then constructed by combining RPA with the Callen decoupling of single-ion anisotropy, which yields the correct lack of order for S=1/2. We exemplify this by the case of monolayer CrI3 using exchange constant extracted from experiments. Curie temperature ; Ferromagnetism ; Condensed matter physics ; Monolayer ; Curie ; Materials science ; Phase (matter) ; Physics ; Nanotechnology ; Quantum mechanics Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science ; Inorganic Chemistry and Materials
Authors: T. Piddubnyi | S. G. Stepanian | V. А. Karachevtsev | Ludwik Adamowicz
Source: Low Temperature Physics (article, 2024-03-01)
Field: Materials Science — Biomaterials

IR and Raman markers of the interactions between MoS2 and pyrimidine bases Changes in vibrational spectra are among the most important manifestations of the interaction between transition metal dichalcogenides and nucleic acid bases (NAB). Infrared and Raman spectra were calculated using the DFT/M06-2X method for the most stable stacked and covalently bonded complexes of pyrimidine bases with MoS2. Obtained spectra were analyzed to determine the spectral markers of the interactions between the pyrimidine bases and MoS2. We found that interaction with MoS2 leads to significant changes in both frequencies and intensities of NAB vibrations. The correlation between the changes and interaction energies of the NAB molecules with MoS2 was demonstrated. In general, changes in the vibrational frequencies in complexes with covalent bonds are significantly greater than ones in stacked ones. For the bonded complexes, the most significant changes are observed for those fragments of the NAB molecules that are directly involved in the formation of the covalent bonds. Calculations predict the decrease of the IR intensity and Raman activities of the NAB molecules in the spectra of stacked complexes and their increase in the spectra of covalently bonded complexes. Covalent bond ; Raman spectroscopy ; Molecule ; Pyrimidine ; Chemistry ; Spectral line ; Molecular vibration ; Infrared ; Infrared spectroscopy ; Crystallography ; Non-covalent interactions ; Computational chemistry ; Photochemistry ; Stereochemistry ; Hydrogen bond ; Organic chemistry ; Physics ; Optics Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; 2D Materials and Applications
Authors: Hoda M. Fathy | Mahmoud A. Sfatee | Abdallah A. Omar | Mohamed I. Abou‐Shoer
Source: Food Analytical Methods (article, 2024-01-31)
Field: Chemistry — Analytical Chemistry

Reflection of Physical Descriptive Parameters as Functional Phenes on Olive Oil Cross-border Mapping Abstract The medicinal and nutritional benefits of olive oil are reflected in its extensive incorporation in many cultures in food and pharmaceutical products. This study suggests the use of colour-based models, viscosity and refractive index as parametric attributes to experiment and track down the authenticity of the oil through image analysis and accurate determination of refractive index and viscosity of oils from different regions. The combination of RGB measurement and chemometric methods (PCA, PCA-class) of olive oil samples collected from distinctive areas (Tunisia, Libya and Egypt) enabled the differentiation of olive oil samples per region of cultivation and was found to be accurate, precise (R2X 0.997) and successful in detecting the accuracy of the labelled information (traceability determination, freshness, purity, date and storage conditions) and could be extrapolated to study the position of harvested areas. The results also revealed a perfect discrimination between the defined categories based on the origin and age after performing the Orthogonal Projection to Latent Structures-Discriminant Analysis (OPLS-DA) on the visible spectra of the samples reaching 90% of correct classifications. Olive oil ; Viscosity ; Chemometrics ; Linear discriminant analysis ; Mathematics ; Food science ; OPLS ; Reflection (computer programming) ; Chromatography ; Environmental science ; Chemistry ; Computer science ; Statistics ; Materials science Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Ayesha Ishtiaq | Md Nasir Uddin | Md. Rasel Rana | Shariful Islam | Noor Afsary | Karimul Hoque | Md. Ashraf Ali
Source: arXiv (Cornell University) (preprint, 2024-08-30)
Field: Materials Science — Materials Chemistry

Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four new MAB phases M2AB2 (M=Mo, Ta and A=Ga, Ge) and studied the elastic, electronic, thermal, and optical properties to predict the possible applications. The stability of the new phases has been confirmed by calculating formation energy (Ef), formation enthalpy (H), phonon dispersion curve (PDC), and elastic constant (Cij). The study reveals that M2AB2 (M=Mo, Ta and A=Ga, Ge) exhibit significantly higher elastic constants, elastic moduli, and Vickers hardness values than their counterpart 211 borides. Higher Vickers hardness values of Ta2AB2 (A=Ga, Ge) than Mo2AB2 (A=Ga, Ge) have been explained based on the values of the bond overlap population. The analysis of the density of states and electronic band structure revealed the metallic nature of the borides under examination. The thermodynamic characteristics of M2AB2 (M=Mo, Ta and A=Ga, Ge) under high temperatures (0 to 1000 K) are investigated using the quasi-harmonic Debye model. Critical thermal properties such as melting temperature (Tm), Gruneisen parameter, minimum thermal conductivity (Kmin), Debye temperature, and others are also computed. Compared with 211 MAX phases, the 212 phases exhibit higher values of Debye temperature and Tm, along with a lower value of Kmin. These findings suggest that the studied compounds exhibit superior thermal properties that are suitable for practical applications. The optical characteristics have been examined, and the reflectance spectrum indicates that the materials have the potential to mitigate solar heating across various energy regions. Density functional theory ; Crystallography ; Materials science ; Chemistry ; Computational chemistry MXene and MAX Phase Materials ; Inorganic Chemistry and Materials ; Boron and Carbon Nanomaterials Research
Authors: Danilo Arcentales-Bastidas | Ronan Pelé | Andrea Boero | Christine Mounaïm–Rousselle | Agustín Valera-Medina | Ángel D. Ramírez
Source: Journal of Ammonia Energy (article, 2024-07-04)
Field: Materials Science — Materials Chemistry

Environmental Life Cycle Analysis of an Ammonia-Ethanol Fueled Internal Combustion Engine (ICE) for Power Generation Climate change and other environmental impacts have been an enormous worldwide concern in recent decades. Decarbonizing strategic and economic industries is mandatory. Using carbon-free fuels such as ammonia (NH3) has been promoted as a promising solution for decarbonizing both energy and industrial sectors. The use of biofuels has also been encouraged as an attractive alternative to replace conventional petroleum-based fuels in transportation. Therefore, the present study evaluates the environmental profile of using ammonia-ethanol blends in internal combustion engines (ICE) for power generation systems through a life cycle assessment (LCA) framework using the OpenLCA v1.10.3 software. The experiments were conducted in a single-cylinder spark-ignition engine that employs direct injection using three different fuel compositions (in mole fraction) of ethanol/ammonia (75/25, 50/50, and 25/75), with two different intake pressures (0.5 and 1 bar) at 1000 rpm. The functional unit (FU) was set at 1 kWh. The GWP results for 0.5 bar of intake pressure are between 0.07 and 0.95 kg CO2/kWh. The scenario running on Brazilian ethanol and green ammonia is the most environmentally friendly case. The carbon footprint for ethanol/ammonia-based ICE at 1 bar fluctuates between 0.052 and 0.68 kg CO2/kWh. Similarly, regarding GWP, there is a slight difference in Fossil Depletion Potential (FDP) when using ethanol from Brazil and ethanol from Ecuador due to the lack of circular economy strategies in Ecuador's agriculture, compared to Brazil. Regarding the contribution analysis, for a 50% green ammonia – 50% ethanol scenario for power generation, ethanol production has the highest contribution for global warming, fossil depletion, and freshwater eutrophication potential impacts. Compared to the analysed environmental impacts, some of our proposed scenarios depict better performance than the average electricity production in the United Kingdom, France and Europe. Therefore, ethanol-ammonia fuel-based for power generating systems could be an important option to contribute to the decarbonization of the electric sector. Environmental science ; Biofuel ; Life-cycle assessment ; Waste management ; Ammonia ; Renewable fuels ; Carbon footprint ; Environmental engineering ; Greenhouse gas ; Engineering ; Chemistry ; Production (economics) ; Ecology ; Economics Catalytic Processes in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Environmental Impact and Sustainability
Authors: Kentaro Matsumoto | Nils Bäumer | Soichiro Ogi | Shigehiro Yamaguchi
Source: Angewandte Chemie (article, 2024-10-22)
Field: Chemistry — Organic Chemistry

Kinetic Control over Social and Narcissistic Self‐Sorting from Multicomponent Mixtures in Seed‐Initiated Supramolecular Polymerization by Fine‐Tuning of Steric Effects Abstract Supramolecular polymers offer an intriguing possibility to transfer molecular properties from the nano‐ to the mesoscale. Towards this achievement, seed‐initiated supramolecular polymerization has emerged as a powerful tool, as it prevents unlimited growth and enables size control of the assembly outcome. However, the potential application of the seeding method in the context of complex supramolecular systems is hitherto unclear. Herein we demonstrate that minute differences in molecular design in direct proximity to intermolecular recognition sites govern the molecular packing and in turn dictate the efficacy of seeded polymerization processes. We introduce a stepwise increase in steric demand in the central amino acid residue of a diamide system, which gradually increases the rotational displacement within the aggregated state. This fine‐tuning of the molecular packing directly affects the propensity of the different aggregates to act as seeds for the other supramolecular synthons. In turn this allows us to selectively target specific trapped monomer states in binary mixtures for social or narcissistic seeded polymerization. Steric effects ; Supramolecular chemistry ; Polymerization ; Sorting ; Kinetic control ; Kinetic energy ; Chemistry ; Materials science ; Polymer chemistry ; Catalysis ; Computer science ; Organic chemistry ; Molecule ; Physics ; Polymer Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; biodegradable polymer synthesis and properties
Authors: Jianai Chen | Mingjiao Sun | Yujie Dong | Weijun Li | Fen‐Er Chen
Source: Journal of Luminescence (article, 2024-09-03)
Field: Materials Science — Materials Chemistry

Dual-response signal under mechanical stimulation: Alkyl substituent effect on the fine-tuning of molecular packing Alkyl ; Intermolecular force ; Substituent ; Chemistry ; Crystal (programming language) ; Side chain ; Materials science ; Solid-state ; Crystallography ; Molecule ; Stereochemistry ; Polymer ; Organic chemistry ; Physical chemistry Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Silicone and Siloxane Chemistry
Authors: Laura Razquin‐Bobillo | José Ángel García | Ricardo Robledo Hernández | Antonio Rodrı́guez-Diéguez | Javier Cepeda
Source: CrystEngComm (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

A family of luminescent heterometallic coordination polymers based on lanthanide(<scp>iii</scp>) ions and 6-methyl-2-oxonicotinate: near-infrared/visible emitters and colour fine-tuning A family of Ln-based water-soluble coordination polymers with a 6-methyl-2-oxonicotinate ligand presents good photoluminescence properties in both media. A compound containing three mixed metal ions emits white light with a high quantum yield. Lanthanide ; Luminescence ; Ion ; Polymer ; Materials science ; Infrared ; Photochemistry ; Inorganic chemistry ; Optoelectronics ; Chemistry ; Organic chemistry ; Optics ; Composite material ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Sabahat Anjum Quereshi | P. Y. Guru | Vikrant Jain
Source: International Journal of Research Publication and Reviews (review, 2024-03-09)
Field: Chemistry — Organic Chemistry

Pyrazole Derivatives: A Comprehensive Review on Synthesis Strategies and Medicinal Properties in Contemporary Drug Discovery Pyrazole derivatives have emerged as crucial building blocks in medicinal chemistry due to their diverse biological activities and significant pharmacological profiles.The synthesis of pyrazole derivatives has garnered immense attention in contemporary drug discovery and development processes.This abstract delves into the multifaceted importance of synthesizing pyrazole derivatives, emphasizing their versatile role in the creation of novel therapeutic agents.Pyrazole, a fivemembered aromatic heterocycle, has gained prominence owing to its structural versatility and synthetic accessibility.Researchers across the globe are actively engaged in designing and synthesizing diverse pyrazole derivatives, harnessing their potential for the development of pharmaceutical compounds with enhanced biological activities.Pyrazole-based molecules have exhibited a wide range of pharmacological properties, including anti-inflammatory, antimicrobial, anticancer, antiviral, and antidiabetic activities.The structural diversity achievable through pyrazole derivatives allows for fine-tuning of the physicochemical properties of molecules, influencing factors such as solubility, bioavailability, and target specificity.Moreover, the incorporation of pyrazole moieties into drug candidates often leads to improved pharmacokinetic profiles and reduced toxicity.The strategic synthesis of pyrazole derivatives has become pivotal in addressing contemporary challenges in medicine, offering new possibilities for the treatment of various diseases.This study explores the importance of synthesizing pyrazole derivatives as a means to unlock innovative solutions in drug design, facilitating the discovery of compounds with improved therapeutic efficacy and reduced side effects.Researchers and pharmaceutical industries are investing substantial efforts in the exploration of pyrazole chemistry, recognizing its potential to revolutionize the landscape of drug development and enhance the quality of healthcare worldwide. Pyrazole ; Drug discovery ; Combinatorial chemistry ; Traditional medicine ; Chemistry ; Medicine ; Stereochemistry ; Biochemistry Synthesis and biological activity
Authors: Xavier Bantreil | Julien Pinaud | Sylvain Caillol | Patrick Lacroix‐Desmazes | Frédéric Lamaty | Joao Tanepau
Source: ChemRxiv (preprint, 2024-06-17)
Field: Chemistry — Organic Chemistry

Mechanochemical ATRP: an asset for the bulk copolymerization of solid and liquid monomers Atom Transfer Radical Polymerization (ATRP) is one breakthrough technique to obtain well-defined and controlled polymers or copolymers. However, this technique has been mainly considered in solution and alternatives such as solvent-free mechanochemistry in a ball-mill, an emerging approach for a greener and safer chemistry, is left aside as a tool for polymer synthesis. Nevertheless, mechanochemistry in a ball-mill offers many advantages and permits to avoid the use of solvent, with shorter reaction times and simplified treatment steps making it easier to recover the product of interest. Herein, interest was put onto the development of mechanochemical ARGET-ATRP conditions for styrene polymerization, one solid styrenic derivative sodium styrene sulfonate, one liquid styrenic derivative 4-vinylbenzyl chloride and a mixture of both monomers. A fine tuning of the catalyst quantity and easily removable ascorbic acid/Na2CO3 reducing agent, never describe in the ball-mill previously and more practical than other reducing agent, gave polymers and copolymers in good to excellent yield (up to >99 %), with a control over dispersity (typically Đ < 1.5), as analyzed by 1H NMR and size exclusion chromatography, respectively. As a further matter, these unprecedented conditions allow to render null and void all considerations concerning the physical state, properties (hydrophilic, hydrophobic) and miscibility/solubility of monomers which are key parameters in solution based ATRP for the synthesis of polymer and copolymer. Copolymer ; Dispersity ; Atom-transfer radical-polymerization ; Materials science ; Polymer ; Monomer ; Polymerization ; Mechanochemistry ; Ball mill ; Styrene ; Polymer chemistry ; Chemical engineering ; Nanotechnology ; Composite material Antimicrobial agents and applications ; Advanced Polymer Synthesis and Characterization ; Orthopedic Infections and Treatments
Authors: Yoshiyuki Manabe | Yuya Tsutsui | Yosuke Tanaka | Yuka Yokoyama | Yuka Ikinaga | Takayuki Nishitani | Kumpei Yano | Ryohei Miyagawa | Koichi Fukase | Akihito Konishi | Makoto Yasuda
Source: The Journal of Organic Chemistry (article, 2024-10-22)
Field: Chemistry — Organic Chemistry

Cage-Shaped Borate Catalysts Bearing Precisely Controlled Lewis Acidity and Their Application in Glycosylations Cage-shaped borates, whose Lewis acidity can be precisely modulated by the structural attributes of the triphenolic ligands, were employed as catalysts for glycosylation. Each cage-shaped borate displayed distinctive reactivity; thus, screening of the borate catalysts enabled controllable activation of glycosyl fluorides under mild conditions. Practical glycosylation was achieved by fine-tuning the Lewis acidity tailored to the substrate reactivity, thereby providing a versatile method applicable to the synthesis of complex glycans. Boron ; Catalysis ; Cage ; Bearing (navigation) ; Chemistry ; Lewis acids and bases ; Inorganic chemistry ; Organic chemistry ; Computer science ; Mathematics ; Combinatorics ; Artificial intelligence Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Glycosylation and Glycoproteins Research
Authors: Ho Seong Hwang | Eun Jin Cho
Source: Advanced Synthesis & Catalysis (article, 2024-12-05)
Field: Chemistry — Organic Chemistry

Regioselective Cobalt‐Catalyzed Protoboration of Alkynes Abstract A regioselective cobalt‐catalyzed protoboration of alkynes has been developed, utilizing diboron as the borylation source for the efficient synthesis of alkenylborates. The reaction proceeds via cobalt‐boryl intermediates, diverging from conventional Co−H chemistry. By fine‐tuning the phosphine ligand side chains, we achieved excellent reactivity and regioselectivity across a wide range of internal and terminal alkynes. This Co‐catalyzed method offers significant advantages in terms of both efficiency and environmental impact, making it an attractive approach for the synthesis of complex organic molecules. Chemistry ; Regioselectivity ; Cobalt ; Catalysis ; Combinatorial chemistry ; Organic chemistry Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis