jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shubo Wang | J. Catalá | Qifeng Shu | Marko Huttula | Wei Cao | Harishchandra Singh
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Insights into Ni<sub>3</sub>TeO<sub>6</sub> calcination <i>via in situ</i> synchrotron X-ray diffraction The versatility of metal tellurate chemistry enables the creation of unique structures with tailored properties, opening avenues for advancements in a wide range of applications. However, precise nanoengineering of Ni<sub>3</sub>TeO<sub>6</sub>, a ceramic Ni tellurate with a broad variety of properties, like electrical, magnetic, photocatalytic and multiferroic properties, demands a deep understanding of the synthesis process, which is strongly influenced by experimental parameters. This study delves into the formation mechanism of Ni<sub>3</sub>TeO<sub>6</sub> nanoparticles during calcination of hydrothermally produced precursors, using <i>in situ</i> synchrotron X-ray diffraction, complemented by post-mortem TEM and XPS, and thermal analysis. The results reveal a reaction sequence involving dehydration and dehydroxylation of stoichiometric Ni/Te oxyhydroxide coordinated by Te. This oxyhydroxide can be schematically represented by a formula of (3Ni/Te)(OOH)<sub>4</sub>·H<sub>2</sub>O. Subsequently, preferential nucleation of Ni<sub>3</sub>TeO<sub>6</sub> occurs. Further calcination after full crystallization of Ni<sub>3</sub>TeO<sub>6</sub> leads to the formation of a different Ni tellurate (NiTeO<sub>4</sub>) phase as an impurity. These findings clarify the reactions occurring during calcination of Ni/Te mixed precursors, which have frequently been inferred from empirical and post-mortem reports but not confirmed <i>via</i> comprehensive and <i>in situ</i> guided explorations. Synchrotron ; Calcination ; In situ ; Diffraction ; X-ray crystallography ; Materials science ; X-ray ; Synchrotron radiation ; Crystallography ; Chemistry ; Physics ; Optics ; Catalysis Electronic and Structural Properties of Oxides ; Transition Metal Oxide Nanomaterials ; Magnetic and transport properties of perovskites and related materials
Authors: Naoto Sugisawa | Kohei Nakabayashi | Hiroki Sugisawa | Shinichiro Fuse
Source: Institutional Repositories DataBase (IRDB) (article, 2024-04-12)
Field: Chemistry — Organic Chemistry

One-Flow Syntheses of Unsymmetrical Sulfamides and N-Substituted Sulfamate Esters We developed one-flow syntheses of unsymmetrical sulfamides and N-substituted sulfamate esters by changing a nucleophile and a tertiary amine from inexpensive and commercially available chlorosulfonic acid. In the synthesis of N-substituted sulfamate esters, unexpected symmetrical sulfite formation was suppressed by changing the tertiary amine. The effect of tertiary amines was proposed using linear regression. Our approach rapidly (≤90 s) provides desired products containing acidic and/or basic labile groups without tedious purification under mild (20 °C) conditions. Amine gas treating ; Tertiary amine ; Nucleophile ; Sulfite ; Catalysis Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Enzyme function and inhibition
Authors: Z. Bałaga
Source: Materials research proceedings (article, 2024-10-14)
Field: Materials Science — Materials Chemistry

Assessment of the Degradation Process and Causes of Cast Iron Pipes Used in Sewer Systems Based on Structural and Mechanical Property Analysis Abstract. Cast iron pipes are commonly used in sewer systems due to their durability and resistance to environmental conditions. However, these structures are not immune to degradation and damage, which can have significant implications for both sewer infrastructure and the surrounding environment. This article presents a comprehensive analysis of the degradation processes and causes of damage to cast iron pipes in sewer systems. Through examination of the structure and mechanical properties of the materials, potential consequences of the damage are explored, including issues such as environmental contamination. The results of this analysis aim to provide insights into the mechanisms of degradation and offer guidance for repair and preventive actions. By understanding these processes and their impacts, more effective strategies for managing and maintaining sewer infrastructure can be developed, ensuring its long-term efficiency and sustainable environmental development. Degradation (telecommunications) ; Process (computing) ; Property (philosophy) ; Materials science ; Forensic engineering ; Computer science ; Engineering Material Properties and Failure Mechanisms ; Non-Destructive Testing Techniques ; Erosion and Abrasive Machining
Authors: Ariel Van-Sertima | Sandra Simmons | Raul Zablah-Vasquez | Adrián Villalta‐Cerdas
Source: Educación Química (article, 2024-01-24)
Field: Chemistry — Physical and Theoretical Chemistry

Determination of chemical composition in Tri-Metal Alloys: a three variable linear equation system approach To enhance the bridge between macroscopic and symbolic representations in chemistry, we crafted a laboratory module focusing on a three-equation system for chemical composition analysis. Students assess the composition of copper, tin, and aluminum alloys by measuring two properties: density and heat capacity. These non-destructive procedures fit within standard laboratory session durations. After gathering data, students tackle three linear equations linking element mass ratio to alloy composition, density, and heat capacity. By pooling data from various samples, the class achieves a comprehensive understanding. This method aligns with objectives for laboratory education, emphasizing scientific reasoning, practical skills, and subject mastery. Students’ results deviated by +/-10% from actual alloy compositions. The discussion of student-gathered data and results supports the feasibility of the laboratory experience for its implementation in introductory chemistry laboratories. Variable (mathematics) ; Composition (language) ; Chemical composition ; Metal ; Mathematics ; Applied mathematics ; Thermodynamics ; Materials science ; Chemistry ; Metallurgy ; Mathematical analysis ; Physics Various Chemistry Research Topics ; Chemistry and Chemical Engineering ; History and advancements in chemistry
Authors: Jianping Li | Reid C. Van Lehn
Source: ACS Omega (article, 2024-09-19)
Field: Chemistry — Organic Chemistry

Effects of Acid Dissociation and Ionic Solutions on the Aggregation of 2-Pyrone-4,6-dicarboxylic Acid The conversion of lignin can produce biomass-derived aromatic compounds such as 2-pyrone-4,6-dicarboxylic acid (PDC), which is a potential sustainable precursor of bioplastics. PDC is a pseudoaromatic dicarboxylic acid that can aggregate in aqueous solution. Aggregation depends upon PDC-PDC, PDC-water, and PDC-ion interactions that are representative of interactions in similar charged, aromatic compounds. These interactions both dictate PDC aggregation and the likelihood that PDC aggregates exhibit parallel stacking configurations that may promote PDC crystallization, which can be leveraged to separate PDC from solution. However, the interplay of interactions that drive aggregation and structure formation, and how these depend upon the charge of PDC and ionic species present in solution, remains unclear. In this work, we investigate PDC aggregation in diverse ionic solutions using all-atom molecular dynamics simulations and molecular clustering analysis. We consider ion-induced dipole interactions by using a modified Lennard-Jones nonbonded model for divalent ions in solutions. From molecular clustering analysis, we derive characteristic parameters to quantify aggregate sizes and parallel stacking configurations. We show that acid dissociation facilitates PDC aggregation in ionic solutions via ion-mediated interactions, and different ionic solutions influence both the likelihood of aggregation and the formation of parallel aggregates. In particular, we find that parallel stacking is primarily found in solutions with monovalent ions, whereas divalent ions promote larger, but less structured, aggregates. These results provide molecular-scale insight into the effects of specific ions on the aggregation of like-charged PDC molecules to inform understanding of related separation processes. Chemistry ; Stacking ; Dissociation (chemistry) ; Ionic bonding ; Aqueous solution ; Ion ; Molecule ; Chemical physics ; Non-covalent interactions ; Synthon ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Hydrogen bond Surfactants and Colloidal Systems ; Lignin and Wood Chemistry ; Pickering emulsions and particle stabilization
Authors: Toshiya Shiratori | Jumpei Koga | T. Shimojima | K. Ishizaka | A. Nakamura
Source: arXiv (Cornell University) (preprint, 2024-07-09)
Field: Materials Science — Surfaces, Coatings and Films

Development of ultrafast four-dimensional precession electron diffraction Ultrafast electron diffraction/microscopy technique enables us to investigate the nonequilibrium dynamics of crystal structures in the femtosecond-nanosecond time domain. However, the electron diffraction intensities are in general extremely sensitive to the excitation errors (i.e., deviation from the Bragg condition) and the dynamical effects, which had prevented us from quantitatively discussing the crystal structure dynamics. Here, we develop a four-dimensional precession electron diffraction (4D-PED) system by which time ($t$) and electron-incident-angle ($ϕ$) dependences of electron diffraction patterns ($q_x,q_y$) are recorded. Nonequilibrium crystal structure refinement on VTe$_{2}$ demonstrates that the ultrafast change in the crystal structure can be quantitatively determined from 4D-PED. We further perform the analysis of the $ϕ$ dependence, from which we can qualitatively estimate the change in the reciprocal lattice vector parallel to the optical axis. These results show the capability of the 4D-PED method for the quantitative investigation of ultrafast crystal structural dynamics. Ultrashort pulse ; Electron diffraction ; Precession ; Electron ; Diffraction ; Physics ; Ultrafast electron diffraction ; Materials science ; Condensed matter physics ; Optics ; Quantum mechanics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications
Authors: Bowen Fang | Shaofeng Pang | Lihua Chen | Bin Zhang
Source: Curriculum and Teaching Methodology (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Advancing Organic Chemistry Education: Strategies for Fostering Excellence and Innovation In the realm of chemical and chemical engineering disciplines, Organic Chemistry stands as an indispensable foundational course, underpinning the essential theoretical knowledge and experimental prowess required. The acquisition of competencies in this subject is deemed critical for the further academic and professional progression of students. Addressing the intrinsic attributes of Organic Chemistry, the pedagogical reform adopted encapsulates a blend of professional integration, elucidation of complexities, knowledge augmentation, and the infusion of research-oriented activities. This pedagogical stance is designed to kindle a profound interest in Organic Chemistry among students, fostering their autonomous learning capabilities. Concurrently, an array of instructional methodologies is employed within the classroom setting, encompassing knowledge dissemination through lectures, engagement in teacher-student interactions, facilitation of dialogues, and orchestration of group discussions. These are further complemented by an array of post-class activities, including practice exercises, problem-solving reviews, collaborative discussions, and intermittent evaluations. This multifaceted educational strategy has been instrumental in enhancing the efficacy of instruction, with the objective of amplifying the caliber of science and engineering education. Excellence ; Chemistry education ; Chemistry ; Engineering ethics ; Political science ; Engineering ; Psychology Various Chemistry Research Topics ; Chemistry and Chemical Engineering ; Biomedical and Engineering Education
Authors: Jincheng Yue | Yanhui Liu | Jiongzhi Zheng
Source: arXiv (Cornell University) (preprint, 2024-09-15)
Field: Materials Science — Materials Chemistry

Efficient Cross-layer Thermal Transport with Atypical Glassy-like Phenomena in Crystalline CsCu$_4$Se$_3$ Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($κ_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal conductivity of crystalline CsCu$_4$Se$_3$ by coupling first-principles anharmonic lattice dynamics with a unified theory of thermal transport. We consider the effects of both cubic and quartic anharmonicity on phonon scattering rates and energy shifts, as well as the diagonal and off-diagonal terms of heat flux operators. Our results reveal that the vibrational properties of CsCu$_4$Se$_3$ are characterized by strong anharmonicity and wave-like phonon tunneling. In particular, the strong anharmonic scattering induced by Cu- and Cs-dominated phonon modes plays a non-negligible role in suppressing particle-like propagation. Moreover, the coherence-driven conductivity dominates the total thermal conductivity along the $z$-axis, leading to an anomalous, wide-temperature-range (100-700 K) glassy-like thermal transport. Importantly, the significant coherence contribution, resulting from the coupling of distinct vibrational eigenstates, facilitates effective thermal transport across layers, sharply contrasting with traditional layered materials. As a result, the non-monotonic temperature dependence of coherences' thermal conductivity results from the combined effects of anharmonic scattering rates and anharmonic phonon renormalization. Our work not only reveals the significant contributions from the off-diagonal terms of heat flux operators in crystalline CsCu$_4$Se$_3$, but also explains the non-monotonic relationship between wave-like thermal conductivity and anharmonic scattering, providing insights into the microscopic mechanisms driving anomalous heat transport. Anharmonicity ; Atmospheric temperature range ; Order (exchange) ; Thermal ; Scattering ; Condensed matter physics ; Short range order ; Materials science ; Range (aeronautics) ; Thermodynamics ; Physics ; Optics ; Composite material ; Business Phase-change materials and chalcogenides ; Optical properties and cooling technologies in crystalline materials ; Chalcogenide Semiconductor Thin Films
Authors: Olufunso O. Abosede
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2024-12-26)
Field: Chemistry — Physical and Theoretical Chemistry

Crystallography and Chemistry: Enhancing Nigerian Educational Outcomes as Evidenced from a Nigerian University Education is the best legacy a country can provide to its citizens. As a nation with over 350 distinct ethnic groups and diverse indigenous languages, Nigeria must embrace innovative changes in its education system to foster growth. This study evaluates the integration of crystallography education into the Nigerian curriculum as a transformative approach to enhancing learning outcomes. Grounded in the Technology Acceptance Model (TAM) theory, which highlights Perceived Usefulness and Perceived Ease of Use as critical drivers of technology adoption, this research adopts a quantitative methodology. Using a descriptive research design, 184 questionnaires were randomly distributed across undergraduate students in the Chemistry Education Department, Faculty of Education, Federal University Otuoke, Bayelsa State. Data were analyzed using Descriptive Statistics, One-Sample t-tests, and Paired-Sample t-tests via SPSS version 23.0. Findings underscore the significance of crystallography education in advancing chemistry studies in Nigeria. The study also identifies a substantial readiness in the Nigerian education system to adopt crystallography education, alongside notable challenges that may impede its implementation. Recommendations include the provision of standard teaching/learning materials for secondary schools and higher institutions and capacity-building initiatives to train educators in crystallography applications to support materials science and related fields in Nigeria. Chemistry ; Medical education ; Mathematics education ; Psychology ; Medicine Various Chemistry Research Topics
Authors: Naoki Chiba | Keisuke Masuda | Ken‐ichi Uchida | Yoshio Miura
Source: Applied Physics Letters (article, 2024-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Prediction of giant anomalous Nernst effect in Sm(Co,Ni)5 Sm-Co bulk alloys are well-known permanent magnets having large remanent magnetizations and coercive forces and are widely used in many industrial products. Recently, a large transverse thermoelectric conversion was observed for SmCo5 over a wide temperature range in the absence of magnetic fields. The large thermoelectric conductivity tensors (αxy) was also confirmed by the first-principles density functional theory (DFT) calculations. In this study, we predicted further enhancement of the αxy by including Ni in Co site of SmCo5. We showed that the αxy of Sm(Co1−xNix)5 increases with increasing the Ni ratio and takes the maximum value αxy = 11.3 A K−1 m−1 around x = 0.08 at 300 K, which is about 77% enhancement of αxy = 6.4 A K−1 m−1 in SmCo5. We clarified that the band proximity points near the nodal line of Sm(Co0.92Ni0.08)5 are the main contributing factor to the large Berry curvature, providing the steep slope of the energy dependence in the anomalous Hall conductivity around the Fermi energy. Condensed matter physics ; Nernst effect ; Thermoelectric effect ; Berry connection and curvature ; Coercivity ; Materials science ; Electrical resistivity and conductivity ; Fermi level ; Hall effect ; Conductivity ; Atmospheric temperature range ; Nernst equation ; Physics ; Thermodynamics ; Electrode ; Electron Magnetic Properties of Alloys ; Magnetic and transport properties of perovskites and related materials ; Magnetic properties of thin films
Authors: Babette Kunstmann | Hans Hasse | Maximilian Kohns
Source:  (preprint, 2024-02-08)
Field: Chemistry — Organic Chemistry

Thermophysical Properties of Mixtures of 2-Ethylhexanoic Acid and p-Xylene In this work, the density, viscosity, thermal conductivity, and isobaric heat capacity of mixtures of 2-ethylhexanoic acid (EHA) and p-xylene, as well as self-diffusion coefficients of both components were measured at 101.3 kPa and temperatures between 293.15 and 353.15 K. Furthermore, vapor-liquid equilibria of this system were studied at 10 and 20 kPa.Parameters for correlations of all properties are reported together with the data in this work to facilitate the application of the results in modeling and simulation of spray flame synthesis. p-Xylene ; Xylene ; Chemistry ; Environmental chemistry ; Environmental science ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Thermodynamic properties of mixtures
Authors: Ahmed Jalal Uddin | Mostafizur Rahaman
Source: Research Square (preprint, 2024-03-12)
Field: Materials Science — Polymers and Plastics

A greener approach to transform consumer-waste recycled fibers into grindle yarn employing 2-ply compact-Siro spinning <title>Abstract</title> The worldwide manufacturing industries are actively adopting greener and eco-friendly production approaches, aligning with the Sustainable Development Goals (SDGs) and particularly focusing on Goal 12. This objective strives for responsible material management, with a strong emphasis on significantly decreasing waste generation through preventive measures, recycling, and reusing resources. This research introduces a sustainable method for manufacturing Siro grindle yarn, which involves maximizing the utilization of recycled cotton fibers sourced from pre-consumer fabric waste. The process involved the preparation of two rovings, one colored (red) and the other white, incorporating varying percentages of recycled cotton fibers along with virgin cotton. To achieve a vibrant grindle effect in the yarn, a newly designed 2-ply compact-Siro spinning technique was employed. This technique involves separately compacting two drafted fiber strands before uniting them through twisting. As a point of comparison, Siro grindle yarn was also manufactured in a conventional ring frame. Through skillful engineering, grindle yarns with a count of 20 Ne containing up to 50% recycled fiber were successfully manufactured. The yarns produced using the compact-Siro spinning technique exhibited notable enhancements in both structure (reduced hairiness, unevenness, and imperfections) and properties (increased strength and elongation). These grindle yarns demonstrated suitability for producing knit fabrics with aesthetics comparable to commercial grindle fabrics made entirely with virgin fibers. Spinning ; Yarn ; Materials science ; Composite material ; Waste management ; Engineering Textile materials and evaluations ; Additive Manufacturing and 3D Printing Technologies ; Microplastics and Plastic Pollution