jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Quentin Guillet | Libor Vojáček | Djordje Došenović | Fatima Ibrahim | H. Boukari | Li, Jing | Fadi Choueikani | Philippe Ohresser | Abdelkarim Ouerghi | Florie Mesple | Vincent Renard | Jacquot, Jean-Francois | D. Jalabert | Hanako Okuno | Mairbek Chshiev | Céline Vergnaud | Frédéric Bonell | Alain Marty | Matthieu Jamet
Source: arXiv (Cornell University) (preprint, 2023-03-06)
Field: Materials Science — Materials Chemistry

Epitaxial van der Waals heterostructures of Cr2Te3 on 2D materials Achieving large-scale growth of two-dimensional (2D) ferromagnetic materials with high Curie temperature (TC) and perpendicular magnetic anisotropy (PMA) is highly desirable for the development of ultra-compact magnetic sensors and magnetic memories. In this context, van der Waals (vdW) Cr2Te3 appears as a promising candidate. Bulk Cr2Te3 exhibits strong PMA and a TC of 180 K. Moreover, both PMA and TC might be adjusted in ultrathin films by engineering composition, strain, or applying an electric field. In this work, we demonstrate the molecular beam epitaxy (MBE) growth of vdW heterostructures of five-monolayer quasi-freestanding Cr2Te3 on three classes of 2D materials: graphene (semimetal), WSe2 (semiconductor) and Bi2Te3 (topological insulator). By combining structural and chemical analysis down to the atomic level with ab initio calculations, we confirm the single crystalline character of Cr2Te3 films on the 2D materials with sharp vdW interfaces. They all exhibit PMA and TC close to the bulk Cr2Te3 value of 180 K. Ab initio calculations confirm this PMA and show how its strength depends on strain. Finally, Hall measurements reveal a strong anomalous Hall effect, which changes sign at a given temperature. We theoretically explain this effect by a sign change of the Berry phase close to the Fermi level. This transition temperature depends on the 2D material in proximity, notably as a consequence of charge transfer. MBE-grown Cr2Te3/2D material bilayers constitute model systems for the further development of spintronic devices combining PMA, large spin-orbit coupling and sharp vdW interface. Condensed matter physics ; Spintronics ; Materials science ; van der Waals force ; Ab initio ; Molecular beam epitaxy ; Curie temperature ; Ab initio quantum chemistry methods ; Heterojunction ; Topological insulator ; Hall effect ; Ferromagnetism ; Epitaxy ; Nanotechnology ; Magnetic field ; Chemistry ; Physics 2D Materials and Applications ; Topological Materials and Phenomena ; Graphene research and applications
Authors: Zhao Mingrui | Peng Peng
Source: International Journal of Pharmacy and Chemistry (article, 2023-09-13)
Field: Chemistry — Organic Chemistry

Thermodynamic Parameters of Fluoxetine Estimated by Group Contribution Method <i>Background</i>: fluoxetine is a commonly used antidepressant in clinic. There are many synthetic methods, but the total yield is not very high. Physical property data of compounds are often used in scientific research, pharmaceutical process design, chemical and pharmaceutical production, synthesis and resolution of chiral drugs, etc., distinct and accurate estimation of physical property data will greatly save time and effort. In order to provide data support for industrial production of Fluoxetine, the thermodynamic parameters of fluoxetinewere estimated by Joback group contribution method which always used to estimated the thermodynamic parameters of industry product. In particular, thermodynamic parameters such as enthalpy, entropy and heat capacity are state functions, so in practical applications, a state of matter can be arbitrarily chosen as a reference state, and then calculated. Since the melting boiling point is generally related to the structure of the substance, it is found that the measured value is basically consistent with the estimated value by group contribution method. Based on the group contribution method, other thermodynamic properties such as molar melting, standard enthalpy of formation and residual entropy are also estimated to provide data support for the calculation in industrial production. <i>Subjects and Methods</i>: The structure of fluoxetine was divided by Joback group contribution method, and the group contribution value was calculated to get the standard enthalpy of formation, Standard molar isobaric heat capacity, and residual entropy of Fluoxetine. <i>Results</i>: the standard formation enthalpy of fluoxetineis202.09 kJ•mol<sup>-1</sup>, standard molar isobaric heat capacity of fluoxetineis 54590 J•mol<sup>-1</sup>•K<sup>-1</sup>, and residual entropy of fluoxetineis 261.5 J•mol<sup>-1</sup>•K<sup>-1</sup>. The melting temperature of fluoxetinewas also estimated by Joback group contribution method at 825.94 K, which measured by experiment is 158°C, or 456 K, with average relative error ARD = 8.11%. The boiling point temperature of fluoxetine was estimated by Joback method is 733.87 K, which was 569.2°C (867.35K) by measured. The average relative error ARD is 15.38%. <i>Conclusions</i>: The results show that the thermodynamic parameters of fluoxetine can be estimated by Joback group contribution method. Joback method has a high accuracy in estimating the boiling point of Fluoxetine, and it quite fit with the melting point after revised. Thermodynamics ; Heat capacity ; Isobaric process ; Enthalpy ; Chemistry ; Standard molar entropy ; Standard enthalpy of formation ; Group contribution method ; Melting point ; Entropy of fusion ; Boiling point ; Physical chemistry ; Enthalpy of fusion ; Organic chemistry ; Physics ; Phase (matter) ; Phase equilibrium Chemical Thermodynamics and Molecular Structure ; thermodynamics and calorimetric analyses ; Chemistry and Chemical Engineering
Authors: Tewodros Eyob Ada | K.N. Nigussa | Lemi Deja Demeyu | Deresse Ahmed Adem
Source: arXiv (Cornell University) (preprint, 2023-03-06)
Field: Materials Science — Materials Chemistry

The amplitudons of dynamical stable binary cubic crystals for hot-electron cooling in BaTe, CdTe, SrTe and SnTe for enhanced photo voltaic effect Dynamical properties of materials determined using force constant expansions in the HIPHIVE package and density functional theory as implemented in the Gpaw code. Thermal conductivity of alkaline earth tellurides was determined, and the narrower width between amplitudons and electrical modes exhibited supersonic cooling and heat transportation, and our findings are in perfect agreement with experimental research. When compared to the other binary crystals, BaTe appears to offer the dual advantage of prolonged photon lifetime at normal temperature as well as a speedier thermo-electric converter due to the tiny gap between amplitudons and electric modes. Supersonic speed ; Electron ; Materials science ; Binary number ; Thermal conductivity ; Condensed matter physics ; Electrical resistivity and conductivity ; Thermal ; Atomic physics ; Physics ; Thermodynamics ; Quantum mechanics ; Composite material ; Mathematics Advanced Thermoelectric Materials and Devices ; Advanced Thermodynamics and Statistical Mechanics ; Thermal Radiation and Cooling Technologies
Authors: Levent SONGUR | Oğuzhan Orhan | S. Özgen
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2023-03-22)
Field: Chemistry — Physical and Theoretical Chemistry

Investigation of Solid Formation Enthalpy and Molecular Mechanics Energies of Amino Acids via Force Field Approach Accurate determination of the thermodynamic and molecular mechanical properties of amino acids will contribute to a better understanding of their folding mechanisms. In this study, the enthalpy values and molecular mechanics parameters of 17 amino acids were investigated by the classical molecular dynamics method. All calculations were performed using the force-field potential approach. As a result, the calculated solid formation enthalpy for ALA, ASN, ASP, CYS, LYS, and PHE are in good agreement with the experimental data. In addition, molecular mechanics parameters such as Coulomb, bond, angle, dihedral, and Van der Waals were calculated for all amino acids. It is seen that the Coulomb energy is quite low compared to the rest of the molecular mechanical energies. The molecular mechanical energies obtained from the study will contribute to protein-lipid modification studies for electronic interaction, ligand binding to the cell surface, and correct protein localization. Molecular mechanics ; van der Waals force ; Dihedral angle ; Force field (fiction) ; Molecular dynamics ; Chemistry ; Enthalpy ; Thermodynamics ; Amino acid ; Folding (DSP implementation) ; Computational chemistry ; Physical chemistry ; Molecule ; Physics ; Hydrogen bond ; Organic chemistry ; Quantum mechanics thermodynamics and calorimetric analyses ; Protein Structure and Dynamics ; Machine Learning in Materials Science
Authors: Xin-Yuan Huang
Source: Faculty of 1000 Research Ltd (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Referee report. For: Assessment of heavy metals in food and drug packaging materials [version 1; peer review: 1 approved with reservations, 1 not approved] Heavy metals ; Food packaging ; Packaging and labeling ; Drug ; Food and drug administration ; Plastic packaging Heavy Metals in Plants ; Heavy Metal Exposure and Toxicity ; Plant-Derived Bioactive Compounds
Authors: Srinvasa Reddy Tamalampudi | Juan Esteban Villegas | Ghada Dushaq | Raman Sankar | Bruna Paredes | Mahmoud Rasras
Source: arXiv (Cornell University) (preprint, 2023-05-01)
Field: Materials Science — Materials Chemistry

A High-Speed Waveguide Integrated InSe Photodetector on SiN Photonics for NIR Applications On-chip integration of two-dimensional (2D) materials offers great potential for the realization of novel optoelectronic devices in different photonic platforms. In particular, indium selenide (InSe) is a very promising 2D material due to its ultra-high carrier mobility and outstanding photo-responsivity. Here, we report a high-speed photodetector based on a multilayer 90 nm thick InSe integrated on a silicon nitride (SiN) waveguide. The device exhibits a low dark current of 10 nA at 1V bias, a remarkable photoresponsivity of 0.38 AW-1, and high external quantum efficiency of 48.4% measured at 5 V bias. This performance is tested at near-infrared (NIR) 976 nm wavelength under ambient conditions. Furthermore, using numerical and experimental investigations, the estimated absorption coefficient per unit length is 0.11dB/um. To determine the dynamic response of the photodetector, its small and large signal frequency response are also evaluated. A 3-dB radiofrequency (RF) bandwidth of 85 MHz is measured with an open-eye diagram observed at 1 Gbit/s data transmission. Given these outstanding optoelectronic merits, active photonic devices based on integrated multilayer InSe can be realized for a variety of applications including short-reach optical interconnects, LiDAR imaging, and biosensing. Photodetector ; Responsivity ; Optoelectronics ; Materials science ; Photonics ; Quantum efficiency ; Waveguide ; Bandwidth (computing) ; Photonic integrated circuit ; Optics ; Physics ; Telecommunications ; Computer science 2D Materials and Applications ; Photonic and Optical Devices ; Chalcogenide Semiconductor Thin Films
Authors: Žilvinas Anusevičius | Lidija Kosychova | Visvaldas Kairys | Kastis Krikštopaitis | Jonas Šarlauskas
Source:  (article, 2023-11-15)
Field: Chemistry — Organic Chemistry

4H-[1,3,5,2]Oxadiazaphospholo[3,4-a][1,5]benzodiazepin-1-amine-1-oxides: Synthesis and Computational Studies The modification of heterocyclic systems remains one of the most promising areas in heterocyclic chemistry. Benzodiazepines (BZDs), representing a diverse class of heterocyclic molecules, have piqued interest due to their use as anticonvulsant/anti-inflammatory/analgesic/sedative/anti-depressive/hypnotic medications, as well as anti-inflammatory/anti-HIV drugs. Phosphorus heterocycle molecules fused with rings of different sizes and bearing various heteroatoms have also been attracting much interest. Phosphoramidate class compounds with an amino group linked directly to the phosphorus atom have gained considerable attention due to their wide range of biological activity and agricultural application. To date, however, only non-condensed monocyclic 1,3,5,2-oxodiazaphosphol-2-oxides have been described.Herein, we report the synthesis of previously undescribed 4H-[1,3,5,2]oxadiazophospho[3,4-a][1,5]benzodiazepine-1-amino-1-oxides, comprising benzodiazepine and a fused five-member oxodiazophospholo cycle with four heteroatoms in the “a” position, which was made possible by phosphorylation of 1,3,4,5-tetrahydro-2H-1,5-benzodiazepin oximes with an equimolar amount of dimethylaminophosphoric acid dichloride. The chemical structures of the compounds were confirmed by IR, 1H, 13C, and 31P NMR spectral analysis. A series of simulations were conducted by employing the semi-empirical, tight-binding computational technique GFN2-xTB to reveal the likely pathways leading to their formation. The synthesised compounds obeyed Lipinski’s rule, implying a good bioavailability, and assessment of their projected drug-like abilities revealed that they may have a strong anti-neoplastic activity and, to a lesser extent, may act as both substrates and inducers of cytochrome P-450 (CYP) super-family enzymes. Amine gas treating ; Computer science ; Chemistry ; Combinatorial chemistry ; Materials science ; Organic chemistry Organophosphorus compounds synthesis ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Chemical Reaction Mechanisms
Authors: Yi Song | Qimeng sun | Yunfei Song | Peiting Zhang | Xu yi duo | Dekun Yang | Lijie Li | Wei Shen
Source:  (preprint, 2023-12-21)
Field: Materials Science — Surfaces, Coatings and Films

Improving measurement efficiency of complex transistor structures using surface plasmon resonances Mueller matrix spectroscopy ellipsometry (MMSE) combined with machine learning method is a promising metrology tool for assisting high-volume production of complex transistor structures such as Gate-all-around (GAA). Conventional wide-spectrum MMSE cannot avoid measurement errors caused by large dispersions. In the meantime, the large amount of data in wide-spectrum reduces the metrology efficiency. In this work, a new metrology method is developed using the effects of near-field electric fields. First, two important transistor structures within the GAA architecture are used as metrology objects, including isotropic and anisotropic structures. The near-field electric fields and Mueller matrix spectra based on different dimensions are calculated using rigorous coupled wave analysis. Next, machine learning method has been used to compare the training time and test accuracy of the wide-spectrum (0.2 ~ 1.5 μm) with that of the sensitive spectrum (the bands where surface plasmon resonances or localized plasmonic resonances occur). The training time for the sensitive spectrum is shortened by about 60%, with the same test accuracy. The proposed method improves the metrology efficiency of complex transistor structures and reduces the dispersion error caused by wide spectrum, thus improving the reliability of high-density integration. Metrology ; Transistor ; Plasmon ; Electric field ; Optoelectronics ; Materials science ; Optics ; Physics Optical Coatings and Gratings ; Surface Roughness and Optical Measurements ; Optical Polarization and Ellipsometry
Authors: Željko Božić | Siegfried Schmauder | Erkan Oterkus | Selda Oterkus | Emilio Barchiesi | Ivan Giorgio | Luca Placidi
Source: Continuum Mechanics and Thermodynamics (article, 2023-03-16)
Field: Materials Science — Materials Chemistry

Editorial for the IWCMM29 special issue Structural material ; Engineering ethics ; Materials science ; Engineering ; Metallurgy Nonlocal and gradient elasticity in micro/nano structures ; Numerical methods in engineering ; Concrete Properties and Behavior
Authors: Nuntaporn Moonrungsee | Jaroon Jakmunee | Apaporn Boonmee | Juthaporn Kaewloy | Waranya Wongkasem | Nipat Peamaroon
Source: Malaysian Journal of Science (article, 2023-10-31)
Field: Chemistry — Physical and Theoretical Chemistry

A SIMPLE 3D TOOLBOX-BASED SMARTPHONE COLORIMETER: THE ABILITY TO DETECT THE STOICHIOMETRIC EQUIVALENT OF A CHEMICAL REACTION The simple 3D toolbox is constructed and used with a smartphone for detecting the stoichiometric equivalent of chemical reactions. The reaction between salicylic acid and iron(III) ion to form a purple complex is chosen. The captured image of the purple product is measured for RGB color intensities. The color intensities of the solutions depends on concentration of the colored product, and the constant color intensities were observed after the reaction reached its stoichiometry. Several smartphones have been tested for capturing the images and measuring the color intensities. It revealed that all smartphones can be used but the white balance mode is required tuning up to get clear enough picture for color intensity measurement. This smartphone spectrometer provides a comparable results to those obtained from a commercial ultraviolet-visible spectrometer. This work can be a guideline for creation of portable devices in chemical analysis using a smartphone. Moreover, the developed device and method can be practically repeated in chemistry laboratory class for teaching stoichiometry and chemical reaction using a smartphone. Colorimeter ; RGB color model ; Stoichiometry ; Ultraviolet ; Chemistry ; Smartphone app ; Spectrometer ; Computer science ; Analytical Chemistry (journal) ; Materials science ; Optics ; Optoelectronics ; Computer vision ; Chromatography ; Physics Various Chemistry Research Topics ; Biosensors and Analytical Detection ; Mobile Learning in Education
Authors: Ping-Rui Tsai | Hong-Yue Huang | Tsai, Ying-Pin | Lin, Chih-Jung | Xu, Bo-Kai | Jih-Kang Hsieh | Yu‐Ting Cheng | Cheng-Wei Lai | Kao, Yu Hsuan | Chen, Wen-Chi | Hsiao, Fu-Li | Sheng, Yu-Jane | Po‐Heng Lin | Tzay-Ming Hong
Source: arXiv (Cornell University) (preprint, 2023-07-03)
Field: Chemistry — Spectroscopy

Liquid Droplet as Adaptive Material while Levitating via Coupling between Plasma and Kelvin Force Fascinating in art and science, the ability to float is also captivating and relevant in practical applications, such as Penning and ion traps that are fundamental to quantum computing. In this work, we first reproduce the classic water bridge by glycerol and, as it breaks down due to thermal agitation, observe that a lump of glycerol with mass~2.5 g can float and exhibit near-periodic oscillations. Through experiments, finite element analysis, and simulations, we discover that the stability of the floating droplet is made possible by the interaction between three mechanisms: Deformation, Plasma, and Kelvin force. Note that glycerol cluster (GC) falls in the class of adaptive materials that can change their properties or behavior in response to varying environmental conditions, i.e., stimuli-responsive. Furthermore, the stimuli, modified by the deformation of GC, collaborate with it to create this unique simple, yet stable, floating system. Backed up by simulations, this process, operated by only a single pair of electrodes, holds the potential to develop a simple yet powerful railgun. Levitation ; Dipole ; Triboelectric effect ; Electric field ; Bridge (graph theory) ; Penning trap ; Physics ; Mechanics ; Electrical engineering ; Nanotechnology ; Materials science ; Engineering ; Electron ; Nuclear physics ; Quantum mechanics Mass Spectrometry Techniques and Applications ; Electrohydrodynamics and Fluid Dynamics ; Time Series Analysis and Forecasting
Authors: Dean Hazineh | Soon Wei Daniel Lim | Qi Guo | Federico Capasso | Todd Zickler
Source: arXiv (Cornell University) (preprint, 2023-07-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polarization Multi-Image Synthesis with Birefringent Metasurfaces Optical metasurfaces composed of precisely engineered nanostructures have gained significant attention for their ability to manipulate light and implement distinct functionalities based on the properties of the incident field. Computational imaging systems have started harnessing this capability to produce sets of coded measurements that benefit certain tasks when paired with digital post-processing. Inspired by these works, we introduce a new system that uses a birefringent metasurface with a polarizer-mosaicked photosensor to capture four optically-coded measurements in a single exposure. We apply this system to the task of incoherent opto-electronic filtering, where digital spatial-filtering operations are replaced by simpler, per-pixel sums across the four polarization channels, independent of the spatial filter size. In contrast to previous work on incoherent opto-electronic filtering that can realize only one spatial filter, our approach can realize a continuous family of filters from a single capture, with filters being selected from the family by adjusting the post-capture digital summation weights. To find a metasurface that can realize a set of user-specified spatial filters, we introduce a form of gradient descent with a novel regularizer that encourages light efficiency and a high signal-to-noise ratio. We demonstrate several examples in simulation and with fabricated prototypes, including some with spatial filters that have prescribed variations with respect to depth and wavelength. Visit the Project Page at https://deanhazineh.github.io/publications/Multi_Image_Synthesis/MIS_Home.html Polarizer ; Computer science ; Spatial filter ; Polarization (electrochemistry) ; Filter (signal processing) ; Birefringence ; Optical filter ; Optics ; Computer vision ; Artificial intelligence ; Physics Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Optical Wireless Communication Technologies
Authors: Tobias Greisager Rehfeldt | Konrad Krawczyk | Simon Gregersen Echers | Paolo Marcatili | Pawel Palczynski | Richard Röttger | Veit Schwämmle
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-05-02)
Field: Chemistry — Spectroscopy

Variance Analysis of LC-MS Experimental Factors and Their Impact on Machine Learning Abstract Background Machine learning (ML) technologies, especially deep learning (DL), have gained increasing attention in predictive mass spectrometry (MS) for enhancing the data processing pipeline from raw data analysis to end-user predictions and re-scoring. ML models need large-scale datasets for training and re-purposing, which can be obtained from a range of public data repositories. However, applying ML to public MS datasets on larger scales is challenging, as they vary widely in terms of data acquisition methods, biological systems, and experimental designs. Results We aim to facilitate ML efforts in MS data by conducting a systematic analysis of the potential sources of variance in public MS repositories. We also examine how these factors affect ML performance and perform a comprehensive transfer learning to evaluate the benefits of current best practice methods in the field for transfer learning. Conclusions Our findings show significantly higher levels of homogeneity within a project than between projects, which indicates that it’s important to construct datasets most closely resembling future test cases, as transferability is severely limited for unseen datasets. We also found that transfer learning, although it did increase model performance, did not increase model performance compared to a non-pre-trained model. Pipeline (software) ; Machine learning ; Raw data ; Computer science ; Artificial intelligence ; Transfer of learning ; Transferability ; Construct (python library) ; Variance (accounting) ; Field (mathematics) ; Data science ; Data mining ; Mathematics Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies