jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Diana Enescu
Source: Energies (article, 2024-04-02)
Field: Materials Science — Materials Chemistry

Innovations in Thermoelectric Technology: From Materials to Applications Over the past two decades, significant advances have been made in the field of energy harvesting, which involves the collection of energy from various environmental sources, including light, thermal gradients, electromagnetic radiation, and mechanical vibrations [...] Thermoelectric effect ; Engineering physics ; Thermoelectric materials ; Materials science ; Engineering ; Environmental science ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Diego González‐García | Florian Pohl | Felix Marxer | Stepan Petrovich Krasheninnikov | Renat Almeev | François Holtz
Source:  (preprint, 2024-02-22)
Field: Materials Science — Materials Chemistry

Chemical interdiffusion between Na-tephritic and phonolitic melts at different T, H2O and fO2 The diffusive exchange of major elements in Na-series tephrite-phonolite diffusion couples with compositions relevant to Canary Islands magmatism were determined at 300 MPa and variable H2O concentrations (0.3 to 3.3 wt.%), temperature (1150 to 1300°C) and fO2 (NNO-1.5 to NNO+1.7). Composition-dependent effective binary diffusion coefficients (D) were determined from concentration-distance profiles. Results show a wide range of diffusivities for different cations, consistently following the sequence Na &amp;gt;&amp;gt; Al &amp;gt;&amp;gt; K ≥ Mg = Fe = Ca &amp;gt; Si &amp;gt; Ti, with a mild diffusivity contrast (0.2-0.8 log units) between tephritic and phonolitic melts. Na is the fastest component, with diffusivities falling ~1.0 log unit above those of Si for any given conditions. An anomalously fast Al diffusion is observed, with DAl falling ~0.4 log units above Si and ~0.6 log units below Na, suggesting a prevalence of Al-alkalis coupling across our range of run conditions. The relationships between log D and H2O content in melt for all cations in an intermediate composition are strongly non-linear and can be fitted using an exponential function, with a convergence in diffusion coefficients for different temperature with increasing H2O contents. Thus, Arrhenius analyses result in a decrease of activation energies from 222-293 at 1.7 wt% H2O to 48-112 kJ/mol at 3.0 wt% H2O. These results provide new data on chemical interdiffusion in Na-rich, highly alkaline melts and suggest that H2O contents play a key role in increasing the chemical efficiency of magma mixing at low temperatures. The obtained dataset is used to test chemical controls of magma mixing in the El Abrigo ignmimbrite, Tenerife, where banded pumices involving basanitic-tephritic to phonolitic magmas are common in several compositionally bimodal ignimbrite units. Geology ; Astrobiology ; Materials science ; Physics Solid-state spectroscopy and crystallography
Authors: Maxine Luo | J. I. Cirac
Source: arXiv (Cornell University) (preprint, 2024-07-05)
Field: Chemistry — Physical and Theoretical Chemistry

Efficient simulation of quantum chemistry problems in an enlarged basis set Data repository v2 for "Efficient simulation of quantum chemistry problems in an enlarged basis set". The source code for constructing isometric THC factors is now available on Github: https://github.com/carrot6869/Isometric-THC Basis (linear algebra) ; Set (abstract data type) ; Basis set ; Quantum chemistry ; Chemistry ; Quantum ; Computational chemistry ; Computer science ; Mathematics ; Quantum mechanics ; Molecule ; Physics ; Organic chemistry ; Geometry ; Programming language Advanced Physical and Chemical Molecular Interactions
Authors: Chenjun Zhang | Hanqi Li | Xi Zhang | Man Shen | Jin Xu
Source: Energies (article, 2024-04-26)
Field: Materials Science — Materials Chemistry

The Performance Evaluation of a Hybrid System Combining an Alkaline Fuel Cell with an Inhomogeneous Thermoelectric Generator To harness the full potential of the exhaust heat produced by an alkaline fuel cell (AFC), a novel coupling system that combines an AFC with an inhomogeneous thermoelectric generator (ITEG) is proposed. Detailed models of both the AFC and ITEG are developed, accounting for various irreversible losses. Following model validations, mathematical expressions for the power output density (POD) and energy efficiency (EE) of the hybrid system are derived. Though performance comparisons, the hybrid system’s effectiveness and competitiveness are demonstrated. Our calculation results reveal that the hybrid system achieves a 31.19% increase in its maximum POD and 54.61% improvement in its corresponding EE compared to that of the standalone AFC. Furthermore, numerous parametric studies are conducted. Some findings indicate that the POD of the hybrid system can be improved by elevating the operating temperature of the AFC and the environmental temperature, and that it can be optimized using the geometric characteristics of an ITEG. However, the EE of the hybrid system gains improvement via increasing the operating temperature of the AFC or decreasing both the environmental temperature and geometric characteristics of the ITEG. Additionally, the coefficient of the spatial inhomogeneity of the ITEG determines the optimal operating current density of the AFC. These insights offer valuable guidance for the integration and operation of practical hybrid systems. Thermoelectric generator ; Thermoelectric effect ; Generator (circuit theory) ; Materials science ; Fuel cells ; Nuclear engineering ; Electrical engineering ; Engineering ; Chemical engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Fuel Cells and Related Materials ; Advanced Battery Materials and Technologies
Authors: Rinaa Ramesh | Vijayan ManickamAchari | Sara Ahmadi | Rauzah Hashim
Source: Research Square (preprint, 2024-01-30)
Field: Chemistry — Spectroscopy

Effect of Anomeric and Exocyclic Hydroxymethyl Conformers on Intramolecular Hydrogen Bonds in Maltoside: A DFT Approach Abstract Glycolipids with their unique structural diversity are used for various applications including food and medicine. For the optimal use of these lipids, it is vital to understand their behaviour at molecular level to design suitable lipids for use. Disaccharide glycolipids, namely n –dodecyl –α– D–maltoside (C12 –α– Mal) and n –dodecyl –β– D–maltoside (C12 –β– Mal) are chosen in this study since they can form a closed niosomes which can be used as drug delivery agent. A density functional theory (DFT) calculation on C12 –α– Mal and C12 –β– Mal was performed to optimize their geometry and calculate their electronic properties using Gaussian 09 software. The B3LYP level of theory with 6–31G and 6–31 + G (d,p) basis sets, and the polarizable continuum model (PCM) were used to determine the effects in explicit water condition. The AIM (Atoms in Molecule) was used to calculate the inter- and intra-molecular hydrogen bonding interactions. It is found that, the anomeric orientation of alkyl chain influences the exocyclic rotamer’s conformation and the bond lengths of hydroxyl groups in maltosides. A specific pair of conformers, gt_tg , shows the lowest energy for both the glycosides in the solvent phase. A visual analysis on the HOMO-LUMO orbital within the sugar rings elucidate the exocyclic group being the primary aspects that influences the glycosides behaviours. Among all the hydroxymethyls’ conformations the gt_tg pair of conformers can be found in both the glycolipids in the intramolecular hydrogen bond analysis using the AIM formalism, and this conformer can be considered as not affected by the anomeric orientation of the alkyl chain. Intramolecular force ; Conformational isomerism ; Hydroxymethyl ; Hydrogen bond ; Chemistry ; Anomer ; Anomeric effect ; Stereochemistry ; Computational chemistry ; Organic chemistry ; Molecule Molecular spectroscopy and chirality ; Carbohydrate Chemistry and Synthesis ; Food Chemistry and Fat Analysis
Authors: Navid Shirzad | Gholamhossein Shahgholı | Sina Ardabili | Mariusz Szymanek
Source: Journal of Ecological Engineering (article, 2024-12-23)
Field: Chemistry — Analytical Chemistry

Evaluation of the life cycle and determining the degree of firmness and acidity of rose apple with image processing and neural network with the grey wolf method to predict environmental effects This study evaluates the process of detecting the degree of firmness and pH of rose apples with the help of image processing from the point of view of environmental effects.The process of this study started with image processing.In image processing, the selected samples were photographed with a charge-coupled device (CCD) camera, and red (R), green (G), and blue (B) values were extracted with the image processing algorithm in MATLAB software.Next, the hardness and acidity values of the samples were extracted using laboratory steps.Next, with the inputs of each test, the life cycle assessment (LCA) list was prepared.Then, with the Impact 2002+ method, the list was subjected to life cycle evaluation, and the middle and final effects of the analyses were extracted.Next, the neural network and grey wolf optimizer (GWO) methods were used to predict environmental effects.Based on the results, it was determined that the values of R and G had the highest effect on estimating pH and the values of B and G had the highest effect on estimating the product's hardness.Also, the results of evaluating the accuracy of the artificial neural network combined with the grey wolf optimizer showed that the accuracy of the estimation of environmental effects in the evaluation of pH was about 3-5% higher than that of soluble solid content (SSC).Based on the findings, using the integrated machine learning (ML) system with image processing is a reliable method to estimate the environmental effects of detecting the quality characteristics of Iranian rose apples entirely non-destructively. Rose (mathematics) ; Artificial neural network ; Degree (music) ; Mathematics ; Artificial intelligence ; Biological system ; Environmental science ; Horticulture ; Computer science ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement
Authors: Jahnatta Dasini | Chaia Carroll | Hiroto Takahashi | Jack Murphy | Chun-Chih Hsu | S. Sharma | Catherine Dawson | Fabian Jerzembeck | Stephen J. Blundell | G. M. Luke | J. C. Davis | Jonathan M. Ward
Source: arXiv (Cornell University) (preprint, 2024-08-01)
Field: Materials Science — Materials Chemistry

Discovery of Dynamical Heterogeneity in a Supercooled Magnetic Monopole Fluid Dynamical heterogeneity, in which transitory local fluctuations occur in the conformation and dynamics of constituent particles, is widely hypothesized to be essential to evolution of supercooled liquids into the structural glass state. Yet its microscopic spatiotemporal phenomenology is challenging to detect directly in molecular glass forming liquids. Because recent theoretical advances predict that corresponding dynamical heterogeneity could occur in supercooled magnetic monopole fluids (Proc. Nat. Acad. Sci. 112, 8549 (2015)), we searched for such phenomena in Dy2Ti2O7. By measuring its microsecond-resolved spontaneous magnetization fluctuations $M(t,T)$ we discovered a sharp bifurcation in monopole noise characteristics below $T \approx 1500$ mK, with the appearance of powerful spontaneous monopole current bursts. This intense dynamics emerges upon entering the supercooled monopole fluid regime, reaches maximum strength near $T \approx 750$ mK and then collapses along with coincident loss of ergodicity approaching $T_g \approx 750$ mK. Moreover, when the four-point dynamical susceptibility $χ_4(τ, T)$ is determined directly from temperature dependence of correlations in $M(t,T)$, it evolves as predicted when dynamical heterogeneity is present, revealing its simultaneously and rapidly escalating length and time scales, $ξ(T)$. and $τ_4(T)$. This overall phenomenology 2 greatly expands our empirical knowledge of supercooled monopole fluids and, more generally, demonstrates direct detection of the time sequence, magnitude, statistics and correlations of dynamical heterogeneity, access to which may greatly accelerate fundamental vitrification studies. Supercooling ; Magnetic monopole ; Statistical physics ; Physics ; Thermodynamics ; Quantum mechanics Material Dynamics and Properties ; Characterization and Applications of Magnetic Nanoparticles ; Advanced Thermodynamics and Statistical Mechanics
Authors: Fabian Walther | Achim Ecker | Dominik Brühwiler | M. Bornand
Source: Materials (article, 2024-11-20)
Field: Materials Science — Materials Chemistry

The Synthesis of a Large Stokes-Shift Dye and Intercalation into the Nanochannels of Zeolite L A host-guest-based fluorescent composite with a large Stokes shift was synthesized by intercalating 2,2'-(thiophene-2,5-diyl)bis(benzo[d]oxazol-6-amine) (BBTA) into the nanochannels of zeolite L (ZL) and sealing the pores with (3-aminopropyl)triethoxysilane (APTES). To confirm the orientation of the amino groups in BBTA, a single crystal of 2,5-bis(6-nitrobenzo[d]oxazol-2-yl)thiophene (BBTN) was grown and examined by X-ray crystallography. The evidence of successful intercalation of BBTA into the nanochannels of ZL was provided by fluorescence spectrometry, gas sorption and fluorescence microscopy. BBTA showed a Stokes shift of 6641 cm<sup>-1</sup> (157 nm) in ethanol and 4611 cm<sup>-1</sup> (93 nm) in toluene. The BBTA-ZL composite (BBTA-ZL-s) showed a Stokes shift of 5677 cm<sup>-1</sup> (123 nm) in toluene, and 5450 cm<sup>-1</sup> (124 nm) in ethanol. In addition, the degree of loading was determined and stability against leaching was confirmed. We report the synthesis of this novel composite dye material with potential applications where free dyes are not applicable and which retains a large Stokes shift, independent of its chemical environment. Zeolite ; Intercalation (chemistry) ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Inorganic chemistry ; Engineering ; Organic chemistry ; Catalysis Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis ; Nanomaterials for catalytic reactions
Authors: W. Román Acevedo | Myriam H. Aguirre | Beatriz Noheda | D. Rubi
Source: arXiv (Cornell University) (preprint, 2024-04-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi-mem behavior at reduced voltages in La$_{1/2}$Sr$_{1/2}$Mn$_{1/2}$Co$_{1/2}$O$_{3-x}$ perovskite modified with Sm:CeO$_2$ Neuromorphic computing aims to mimic the architecture and the information processing mechanisms of the mammalian brain, appearing as the only avenue that offers significant energy savings compared to the standard digital computers. Memcapacitive devices (which can change their capacitance between different non-volatile states upon the application of electrical stimulation) can significantly reduce the energy consumption of bioinspired circuitry. In the present work, we study the multimem (memristive and memcapacitive) behavior of devices based on thin films of the topotactic redox La$_{1/2}$Sr$_{1/2}$Mn$_{1/2}$Co$_{1/2}$O$_{3-x}$ (LSMCO) perovskite modified with Sm:Ce$O_2$ (SCO), grown on Nb:SrTiO$_{3}$ with (001) and (110) out of plane orientations. Either the self assembling at the nanoscale of both LSMCO and SCO phases or the doping with Ce(Sm) of the LSMCO perovskite were observed for different fabrication conditions and out of plane orientations. The impact of these changes on the device electrical behavior was determined. The optimum devices resulted those with (110) orientation and Ce(Sm) doping the perovskite. These devices displayed a multimem behavior with robust memcapacitance and significantly lower operation voltages (especially the RESET voltage) in comparison with devices based on pristine LSMCO. In addition, they were able to endure electrical cycling (and the concomitant perovskite topotactic redox transition between oxidized and reduced phases) without suffering nanostructural or chemical changes. We link these properties to an enhanced perovskite reducibility upon Ce(Sm) doping. Our work contributes to increase the reliability of LSMCO based multimem systems and to reduce their operating voltages closer to the 1 V threshold, which are key issues for the development of nanodevices for neuromorphic or in memory computing. Perovskite (structure) ; Materials science ; Voltage ; Crystallography ; Physics ; Chemistry Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics
Authors: Abdullah Uğur | Ahmet Emrah Erdoğdu | Recep Demirsöz
Source: Journal of Materials and Mechatronics A (article, 2024-05-12)
Field: Materials Science — Materials Chemistry

Investigation of Three Body Abrasive Wear Behavior of Micro-Nano Sized Iron Ore Pieces on Bronze In In this work, the three-body abrasive wear of bronze (C86200) in pig cart transmissions was examined. Micro-nano-sized ore particles were introduced to the lubricating media during the Ball-on-flat test to represent three-body abrasive wear. Load shear rate and lubricating medium were useful research inputs. Outputs included examining sample surfaces, mass loss, friction coefficient, and trace depth. Taguchi, ANOVA, and RSM were used to analyze experimental data. The most effective parameter for all outputs was the load value, with a rate of 55.76 percent, while the speed had the lowest influence on mass loss, at 9.74 percent. The regression model fits these results well. Abrasive ; Bronze ; Materials science ; Metallurgy ; Taguchi methods ; Ball (mathematics) ; Cast iron ; Composite material ; Mathematics Metal Alloys Wear and Properties ; Advanced materials and composites ; Advanced machining processes and optimization
Authors: Graham Roberts | Mu‐Ping Nieh | W. K. Anson | Qian Yang
Source: ChemRxiv (preprint, 2024-12-11)
Field: Materials Science — Materials Chemistry

Automated Structure Analysis of Small Angle Scattering Data via Machine Learning Billions of dollars have been invested in recent years to build up national scattering facilities around the world with more advanced configurations and faster data collection for small angle scattering (SAS), a technique that enables in-situ structural analysis of nanoparticles (NP) under stringent sample environments. However, the interpretation of experimental SAS data collected in reciprocal space to determine its corresponding real-space morphology is typically a slow process that requires significant domain expertise, leading to high-throughput scattering facilities such as synchrotron scattering centers collecting large quantities of data that may potentially be left unanalyzed. Here, we report a fast and data-efficient machine learning (ML) framework for identifying NP morphologies and their corresponding structural parameters from both theoretical and experimental SAS data. The developed classification and regression models, which take as input raw scattering curves with minimal pre-processing, are able to accurately identify the morphology and structural dimensions from experimental scattering curves with comparable accuracy to human experts. Critically, we discuss design choices that facilitate the practical application of ML frameworks in scattering facilities. Our ML framework is designed to be easy to train, to work well when extrapolating to structural parameters outside of the parameter range the models were trained on, and to enable verification of ML predictions. The enhanced data analysis efficiency enabled by application of these ML models to real-time in-situ analysis of SAS data has the potential to revolutionize the utilization of synchrotron and neutron scattering facilities for probing nanostructures. Scattering ; Reciprocal lattice ; Computer science ; Neutron scattering ; Experimental data ; Process (computing) ; Small-angle neutron scattering ; Small-angle scattering ; Artificial intelligence ; Machine learning ; Physics ; Optics ; Mathematics ; Statistics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Nuclear Physics and Applications
Authors: Hosane Aparecida Tarôco | Letícia T. Lima | Ana Paula Coelho Madeira | Amauri Geraldo de Souza | Cristiane G. Tarôco | Eric M. Garcia | Júlio Onésio Ferreira Melo | Tailon Martins
Source: Scientific Electronic Archives (article, 2024-10-22)
Field: Materials Science — Materials Chemistry

Corrosion rate of canned green corn packaging studied by linear polarization A folha de Flandres é altamente resistente, maleável e tem boa soldabilidade, é facilmente reciclada, o que a torna ideal para a embalagem de alimentos e bebidas. No entanto, uma grande desvantagem é a sua suscetibilidade à corrosão. Em alimentos ácidos, a interação entre a embalagem e o alimento leva à dissolução de metais como o ferro e o estanho que compõem a embalagem. Neste estudo, a salmoura do milho verde enlatado foi caracterizado quanto ao seu valor de pH (6,3), grau Brix (5,0 oBrix), concentração de Cl- (1,2 g/L) e densidade (1,1 g/mL). Amostras das três partes da lata (tampa, corpo e fundo) com e sem verniz foram estudadas quanto à corrosão eletroquímica através de curvas de Tafel em diferentes condições de pH, Cl- e temperatura. Através da análise estatística também foi estudada a influência destes fatores na taxa de corrosão (CR) via planejamento fatorial 2^3 com triplicata no ponto central. O estudo mostrou que os fatores estudados tiveram uma influência significativa na CR apenas para a amostra sem verniz. O verniz foi caracterizado como uma resina epóxi fenólica de acordo com a reflectância total atenuada para medidas de espetroscopia de infravermelho com transformada de Fourier (FTIR/ATR). A eficiência da inibição da corrosão promovida pelo verniz foi confirmada pela comparação dos valores de energia de ativação para o processo de corrosão, que foram de 154,3 kJ/mol e 42,97 kJ/mol para as amostras com e sem verniz, respetivamente. Assim, neste trabalho, foram quantificados os principais elementos na corrosão da folha de Flandres, de forma a contribuir para a utilização deste importante tipo de embalagem. Corrosion ; Polarization (electrochemistry) ; Materials science ; Metallurgy ; Chemistry Corrosion Behavior and Inhibition ; Material Selection and Properties ; Material Properties and Processing
Authors: Francisco Humberto Xavier Júnior | Rui M. Lopes | Ryan Mellor | Ijeoma F. Uchegbu | Andreas G. Schätzlein
Source: Journal of Colloid and Interface Science (article, 2024-09-06)
Field: Materials Science — Biomaterials

The influence of amphiphilic quaternary ammonium palmitoyl glycol chitosan (GCPQ) polymer composition on oil-loaded nanocapsule architecture Non-linear mathematical models (Particle size (nm) = 466.05 - 5.64DP - 6.52DQ + 0.13DQ<sup>2</sup> - 0.03 MW<sup>2</sup> - 14.48cHLB + 0.48cHLB<sup>2</sup>) were derived to predict the nanoparticle sizes (R<sup>2</sup> = 0.998, R<sup>2</sup><sub>adj</sub> = 0.995). Smaller nanoparticle sizes (148-157 nm) were obtained at high DP, DQ, and cHLB values, in which DP was the main independent variable responsible for nanoparticle size. Single or multiple-oil cores with small particles stabilizing polymer shells could be observed depending on the oil volume. Nanoparticle architectures, especially the nature of the oil-core(s), were driven by the DP, DQ, cHLB, and oil concentration. Here, we have developed a predictive model that may be applied to understand the nanoarchitecture of oil-loaded GCPQ-nanoparticles. Amphiphile ; Chitosan ; Polymer ; Chemistry ; Supramolecular chemistry ; Amphiphilic molecule ; Self-assembly ; Nanoparticle ; Aqueous solution ; Polymer chemistry ; Aqueous medium ; Chemical engineering ; Copolymer ; Organic chemistry ; Nanotechnology ; Materials science ; Molecule Nanoparticle-Based Drug Delivery ; Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies