jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Giovanni Garberoglio | Christof Gaiser | R. M. Gavioso | Allan H. Harvey | Robert Hellmann | Bogumił Jeziorski | Karsten Meier | Michael R. Moldover | Laurent Pitre | Krzysztof Szalewicz | Robin Underwood
Source: arXiv (Cornell University) (preprint, 2023-04-27)
Field: Chemistry — Organic Chemistry

Ab initio Calculation of Fluid Properties for Precision Metrology Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities - in particular, virial and transport coefficients - can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of temperature in the range 2.5-552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms - particularly helium - will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed. Metrology ; Virial coefficient ; Ab initio ; Statistical physics ; Boltzmann constant ; Helium ; Ab initio quantum chemistry methods ; Computational physics ; Real gas ; Thermodynamics ; Physics ; Quantum mechanics Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Scientific Measurement and Uncertainty Evaluation
Authors: Peng Lv | Xiaofeng Zhou | Songyue Chen
Source: Preprints.org (preprint, 2023-11-06)
Field: Materials Science — Materials Chemistry

Hot-Pressed Super-Elastic Graphene Aerogel with Bidirectional Thermal Conduction Properties as Thermal Interface Materials Traditional graphene-based films normally possess high thermal conductivity (TC) only along single direction, which is not suitable for thermal interface materials (TIMs). Here, a graphene film with excellent bidirectional TC and mechanical properties was prepared by hot-pressing super-elastic graphene aerogel (SEGA). Thermal annealing at 1800℃ improves the further restacking of graphene sheets, bring the SEGA high structure stability for enduring the hot-pressing process. The junctions and nodes between the graphene layers in the hot-pressed SEGA (HPSEGA) film provide bidirectional heat transport paths. The in-plane TC and through-plane TC of HPSEGA film with thickness of 101μm reach 740 Wm-1K-1 and 42.5 Wm-1K-1, respectively. In addition, HPSEGA film with higher thickness still maintains excellent thermal transport properties due to the interconnected structure reducing the effect of the defects. The infrared thermal images visually manifest the excellent thermal-transfer capability and thermal dissipation efficiency of the HPSEGA films, indicating the great potential as advanced bidirectional TIMs. Graphene ; Materials science ; Aerogel ; Thermal conductivity ; Thermal conduction ; Composite material ; Thermal ; Hot pressing ; Pressing ; Annealing (glass) ; Thermal transfer ; Optoelectronics ; Nanotechnology ; Layer (electronics) Thermal properties of materials ; Aerogels and thermal insulation ; Heat Transfer and Optimization
Authors: N. U. Asiriuwa | I. O. Akpose | Emmanuel Okogbenin | O. B. Imoisi | D. C. Onyia | T. Okunwaye | I. L. Gold | J. U. Obibuzor | H. Anemene
Source: Asian Journal of Research in Biochemistry (article, 2023-10-09)
Field: Chemistry — Organic Chemistry

UV Spectrophotometric Quantification of Sudan-IV Dye in Palm Oil from Major Markets of Benin Metropolis The deficit in the supply of palm oil in Nigeria over the years has been met in part through smuggling of the product from different sources into the Nigerian market by marketers of which some of the products have been reported to be adulterated with azo dyes. The aim of this study was to detect and quantify sudan dyes in adulterated palm oil from the open market using simple and inexpensive procedures such as analytical thin layer chromatography (TLC) and Ultra violet spectrophotometric methods respectively. Seven palm oil samples from the open markets within Benin metropolis labelled as (AUC, AUC2, IK1, IK5, OLK1, ADIT, and OB) were screened for the presence of Sudan-III and Sudan-IV dyes. Four of the samples (IK1, IK5, OLK1, ADIT) were confirmed to contain Sudan-IV dye with quantities of 22.5mg/L, 21.7mg/L, 29.5mg/L, 23.8mg/L respectively. This experiment shows that the use of easy and cheap methods such as TLC and UV-spectrophotometry can be used to detect and quantify Sudan dyes in adulterated palm oil. Palm oil ; Spectrophotometry ; Palm ; Chemistry ; Chromatography ; Thin-layer chromatography ; Edible oil ; Pulp and paper industry ; Food science ; Engineering ; Physics Edible Oils Quality and Analysis ; Dye analysis and toxicity ; Identification and Quantification in Food
Authors: Monika Zimmermann | Lukas R. H. Gerken | Shianlin Wee | Vera M. Kissling | Anna L. Neuer | Elena Tsolaki | Alexander Gogos | Maria R. Lukatskaya | Inge K. Herrmann
Source: ChemRxiv (preprint, 2023-03-30)
Field: Materials Science — Materials Chemistry

Radiotherapy Enhancement by Ti3C2Tx MXenes Radiotherapy is an integral part of cancer therapy. Due to the low tissue specificity of radiation, damage to tumor-surrounding healthy tissue remains a major concern. Radio-enhancers based on inorganic nanomaterials have attracted considerable attention in recent years. In addition to widely exploited metal and metal oxides nanoparticles, 2D materials may offer potential advantages due to their intrinsically high specific surface area. Here, we report on the promising radio-enhancement properties of Ti3C2Tx MXenes. We show that Ti3C2Tx MXenes are readily internalized and well-tolerated by mammalian cells. In contrast to MXenes suspended in aqueous buffers which fully oxidize within days (yielding rice-grain shaped rutile nanoparticles), MXenes internalized by cells display slower oxidation rates, in line with cell-free experiments showing slower oxidation in cell media and lysosomal buffers compared to antioxidant-devoid dispersants. The MXenes show potent radio-enhancement properties with dose enhancement factors of up to 2.5 in human soft tissue sarcoma cells and no toxicity towards healthy human fibroblasts. Benchmarking against oxidized MXenes and commercial titanium dioxide nanoparticles indicates superior radio-enhancement properties of the intact 2D titanium carbide flakes. Taken together, this work provides direct evidence for the potent radio-enhancement properties of Ti3C2Tx MXenes rendering them a promising candidate material for radiotherapy enhancement. MXenes ; Materials science ; Nanomaterials ; Nanotechnology ; Biocompatibility ; Rutile ; Chemistry ; Metallurgy MXene and MAX Phase Materials ; Boron Compounds in Chemistry ; 2D Materials and Applications
Authors: Ying Huang | Juan Duan | Qian Guo | Zhanhu Wang | Jianwen Hua
Source: Electronics (article, 2023-11-08)
Field: Chemistry — Spectroscopy

Based on the Feedforward Inputs Obtained by the Intelligent Algorithm the Moving Mirror Control System of the Fourier Transform Spectrometer A moving mirror control system of the Fourier transform spectrometer (FTS) based on the feedforward inputs obtained by the intelligent algorithm is proposed in this paper. Feedforward control is an important part of the moving mirror speed control system of the FTS. And it is always difficult to quantitatively calculate the feedforward inputs through a precise mathematical model of the controlled object. Therefore, based on the expected motion law, an intelligent adaptive algorithm for obtaining feedforward inputs of the moving mirror system was designed. The algorithm decomposed the motion stroke into several position points, iteratively obtained the driving quantity of the moving mirror that met the expected instantaneous speed of each position point, and finally obtained the feedforward inputs of the whole motion stroke. The feedforward inputs obtained by the intelligent algorithm combined with the speed loop PID control constitute the complete moving mirror speed control system. Then, we applied the control system to the moving mirror of the FTS and acquired the velocity of the moving mirror. The experimental results show that the control system is feasible, the error of the peak-to-peak velocity is 0.047, and the error of the root mean square (RMS) velocity is 0.003. Compared with the single-speed-loop control system without feedforward inputs, the error of the peak-to-peak velocity is reduced by 43.3%, and the error of the RMS velocity is reduced by 67.7%, realizing a more accurate control of the moving mirror. Therefore, the control system based on the feedforward inputs obtained by the intelligent algorithm is a feasible and effective moving mirror speed control scheme of the FTS. Feed forward ; Control theory (sociology) ; Position (finance) ; Feedforward neural network ; Computer science ; Control system ; PID controller ; Fourier transform ; Algorithm ; Artificial intelligence ; Engineering ; Mathematics ; Artificial neural network ; Control engineering ; Control (management) ; Temperature control Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Water Quality Monitoring and Analysis
Authors: Anil Kumar Tallam | Alapati Sahithi | Mohana Vamsi Nuli
Source: Journal of Integral Sciences (article, 2023-02-25)
Field: Chemistry — Analytical Chemistry

RP-HPLC method for analytical method development and validation of multi-kinase inhibitor This study was set out to create an RP-HPLC system that is effective, sensitive, picky, precise, accurate and practical. For this, a UV detection technique for detecting Sorafenib tosylate-loaded solid lipid nanoparticles has been developed and validated. To improve the procedure, many parameters were used (pH and Column). The chromatographic separation was carried out using a Shimadzu prominence-i LC-2030C and a C8 short column (5 m 4.6 x 100 mm). With a runtime of 10 minutes, 10 mL injection volume was maintained at 1 mL/min flow rate. The mobile phase used in the study was a mixture of 70:30 methanol:0.1% formic acid in water. The effluent was detected at 261nm using a UV detector. Drug Entrapment Efficiency (DEE) and Drug Loading (DL) for ST from the extracted SLNs matrix were found to be 86.9% and 19%, respectively. The developed analytical method exhibited a linearity range of 1-64g/ml and an R2 value of 0.998. 0.88 g/ml detection limit (LOD) and 1.0 g/ml limit of quantification (LOQ), and 0.88 g/ml detection limit (LOQ). Using ICH Q2(R1) guidelines, the proposed technique was evaluated, and it was shown to be accurate, linear, robust, and specific. Using the devised analytical method, drug release, drug loading, and drug entrapment effectiveness were all studied. Chromatography ; Detection limit ; Formic acid ; Chemistry ; High-performance liquid chromatography ; Linear range ; Materials science Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Synthesis and biological activity
Authors: Valeriia Cherniakova | Artem Myhal | Vitalii V. Rudiuk | Yaroslav Studenyak | Oleksandr Kryvanych | Nataliia Bevz | Victoriya Georgiyants
Source: ScienceRise Pharmaceutical Science (article, 2023-12-31)
Field: Chemistry — Analytical Chemistry

Design and validation of analytical methods for quantitative determination of active ingredients in extemporal combined medicine in spray form The aim of the work was the development and study of the validation characteristics of the method of quantitative determination of phenylephrine hydrochloride, nitrofural and diphenhydramine hydrochloride when they are simultaneously present in an extemporaneous combined medicinal product in the form of a spray using liquid chromatography method. Materials and methods. Agilent 1260 liquid chromatographs, equipped with a diode-matrix and UV detector from the company "Agilent technologies", USA. Chromatographic columns 250×4.6 mm filled with octadecylsilyl silica gel for chromatography (Zorbax StableBond SB-Aq, Agilent company), mobile phase - 0.1 % aqueous solution of trifluoroacetic acid R - methanol R, elution mode - gradient; mobile phase speed – 1.2 ml/min; the detection wavelength is 220 nm. Results. The determined chromatographic conditions ensure proper separation of the peaks of the substances to be determined: phenylephrine hydrochloride, nitrofural and diphenhydramine hydrochloride in their joint presence, and do not have a negative effect on the quantitative assessment of their content. Validation tests were conducted to confirm the suitability of the analytical method for the performance of the task - control of the quantitative content of active substances in the combined medicinal product in the form of a spray. The determined validation characteristics indicate that the method is characterized by appropriate specificity, linearity, correctness and convergence in the range of application for phenylephrine hydrochloride (range 0.499-0.749 mg/ml, ΔZ=0.44 ≤ max ΔZ=3.20, d=0.22 ≤ max d=1.02, a=0.01 max a=5.1, r = 0.9997 min r= 0.9924), nitrofural (range 0.154-0.231 mg/ml, ΔZ=0.44 ≤ max ΔZ=3.20, d=0.62 ≤ max d=1.02, a=0.0006 max a=5.1, r = 0.9996 min r= 0.9924) and diphenhydramine hydrochloride (range 0.499-0.749 mg/ml, ΔZ=0.50 ≤ max ΔZ=3.20, d=0.05 ≤ max d=1.02, a=0.076 max a=5.1, r = 0.9999 min r= 0.9924). Conclusions. An analytical technique for the quantitative determination of phenylephrine hydrochloride, nitrofural and diphenhydramine hydrochloride when simultaneously present in an extemporaneous combined medicinal product in the form of a spray by the method of high-performance liquid chromatography was developed. The determined validation parameters confirm the correctness of the methodology. The proposed HPLC technique was used to study the chemical stability of the spray for the treatment of allergic rhinitis Active ingredient ; Chromatography ; Biochemical engineering ; Process engineering ; Materials science ; Traditional medicine ; Chemistry ; Medicine ; Engineering ; Pharmacology Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography
Authors: Haozong Zhong | Yong Zheng | Jiacheng Sun | Zhizhang Wang | Baojian Wu | Ling‐en Zhang | Youting Liang | Qinyi Hua | Minghao Ning | Jitao Ji | Bin Fang | Lin Li | Li Tao | Ya Cheng | Shining Zhu
Source: arXiv (Cornell University) (preprint, 2023-11-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gigahertz-rate-switchable wavefront shaping through integration of metasurfaces with photonic integrated circuit Achieving spatiotemporal control of light at high-speeds presents immense possibilities for various applications in communication, computation, metrology, and sensing. The integration of subwavelength metasurfaces and optical waveguides offers a promising approach to manipulate light across multiple degrees of freedom at high-speed in compact photonic integrated circuit (PICs) devices. Here, we demonstrate a gigahertz-rate-switchable wavefront shaping by integrating metasurface, lithium niobite on insulator (LNOI) photonic waveguide and electrodes within a PIC device. As proofs of concept, we showcase the generation of a focus beam with reconfigurable arbitrary polarizations, switchable focusing with lateral focal positions and focal length, orbital angular momentum light beams (OAMs) as well as Bessel beams. Our measurements indicate modulation speeds of up to gigahertz rate. This integrated platform offers a versatile and efficient means of controlling light field at high-speed within a compact system, paving the way for potential applications in optical communication, computation, sensing, and imaging. Wavefront ; Photonics ; Optics ; Photonic integrated circuit ; Computation ; Physics ; Optoelectronics ; Computer science Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Advanced Optical Imaging Technologies
Authors: Jagrity Choudhury | Kento Yonezawa | Anu . | Nobutaka Shimizu | Barnali N. Chaudhuri
Source: Data in Brief (article, 2023-12-09)
Field: Materials Science — Materials Chemistry

SAXS/WAXS data of conformationally flexible ribose binding protein Modern artificial intelligence-based protein structure prediction methods, such as Alphafold2, can predict structures of folded proteins with reasonable accuracy. However, Alphafold2 provides a static view of a protein, which does not show the conformational variability of the protein, domain movement in a multi-domain protein, or ligand-induced conformational changes it might undergo in solution. Small-angle X-ay scattering (SAXS) and wide-angle X-ray scattering (WAXS) are solution techniques that can aid in integrative modeling of conformationally flexible proteins, or in validating their predicted ensemble structures. While SAXS is sensitive to global structural features, WAXS can expand the scope of structural modeling by including information about local structural changes. We present SAXS and WAXS datasets obtained from conformationally flexible d-ribose binding protein (RBP) from <i>Escherichia coli</i> in the ribose bound and unbound forms. SAXS/WAXS datasets of RBP provided here may aid in method development efforts for more accurate prediction of structural ensembles of conformationally flexible proteins, and their conformational changes. Small-angle X-ray scattering ; Crystallography ; Chemistry ; Plasma protein binding ; Biochemistry ; Physics ; Scattering Enzyme Structure and Function ; RNA and protein synthesis mechanisms ; Protein Structure and Dynamics
Authors: A. Owens | Sam Wright | Ya. V. Pavlenko | Alexander O. Mitrushchenkov | Jacek Koput | S. N. Yurchenko | Jonathan Tennyson
Source: arXiv (Cornell University) (preprint, 2023-08-07)
Field: Chemistry — Spectroscopy

ExoMol line lists -- LI. Molecular line list for lithium hydroxide (LiOH) A new molecular line list for lithium hydroxide ($^{7}$Li$^{16}$O$^{1}$H) covering wavelengths $λ&gt; 1 μ$m (the 0-10000 cm$^{-1}$ range) is presented. The OYT7 line list contains over 331 million transitions between rotation-vibration energy levels with total angular momentum up to $J=95$ and is applicable for temperatures up to $T\approx 3500$ K. Line list calculations are based on a previously published, high-level \textit{ab initio} potential energy surface and a newly computed dipole moment surface of the ground $\tilde{X}\,^1Σ^+$ electronic state. Lithium-containing molecules are important in a variety of stellar objects and there is potential for LiOH to be observed in the atmospheres of exoplanets. This work provides the first, comprehensive line list of LiOH and will facilitate its future molecular detection. The OYT7 line list along with the associated temperature- and pressure-dependent opacities can be downloaded from the ExoMol database at www.exomol.com and the CDS astronomical database. Line (geometry) ; Lithium (medication) ; Ab initio ; Ground state ; Dipole ; Physics ; Potential energy surface ; Atomic physics ; Spectral line ; Chemistry ; Geometry ; Astronomy ; Quantum mechanics ; Mathematics Molecular Spectroscopy and Structure ; Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate
Authors: Peng Lv | Xiaofeng Zhou | Songyue Chen
Source: Materials (article, 2023-11-29)
Field: Materials Science — Materials Chemistry

Hot-Pressed Super-Elastic Graphene Aerogel with Bidirectional Thermal Conduction Properties as Thermal Interface Materials Traditional graphene-based films normally possess high thermal conductivity (TC) only along a single direction, which is not suitable for thermal interface materials (TIMs). Here, a graphene film with excellent bidirectional TC and mechanical properties was prepared by hot-pressing super-elastic graphene aerogel (SEGA). Thermal annealing at 1800 °C improves the further restacking of graphene sheets, bringing high structure stability to SEGA for enduring the hot-pressing process. The junctions and nodes between the graphene layers in the hot-pressed SEGA (HPSEGA) film provide bidirectional heat transport paths. The in-plane TC and through-plane TC of HPSEGA film with a thickness of 101 μm reach 740 Wm<sup>-1</sup>K<sup>-1</sup> and 42.5 Wm<sup>-1</sup>K<sup>-1</sup>, respectively. In addition, HPSEGA film with higher thickness still maintains excellent thermal transport properties due to the interconnected structure reducing the effect of the defects. The infrared thermal images visually manifest the excellent thermal-transfer capability and thermal-dissipation efficiency of the HPSEGA films, indicating the great potential as advanced bidirectional TIMs. Aerogel ; Graphene ; Materials science ; Thermal conduction ; Thermal ; Composite material ; Interface (matter) ; Nanotechnology ; Thermodynamics ; Physics Thermal properties of materials ; Aerogels and thermal insulation ; Graphene research and applications
Authors: Kenneth Holmberg | Helena Ronkainen | Peter Andersson | Janne Juoksukangas | Kati Valtonen | Arto Lehtovaara | Matti Säynätjoki | P. Salonen | Heikki Sundquist
Source: Tribologia - Finnish Journal of Tribology (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

History of Tribology in Finland 1881 – 2023 and the Finnish Society for Tribology 1977 - 2023 The field of Tribology defined as the “science and technology of interacting surfaces in relative motion, that is friction, lubrication and wear” was introduced to the scientific community in a UK governmental report 1966. UK experts and scientists introduced this new approach to solve industrial problems in engineering design, material technology and lubricant chemistry to Finnish colleagues in the late 1970s. The foundation of the Finnish Society for Tribology 1977 boosted academic and technological activities in the area. Tribology as a topic was introduced in the Finnish universities. Investments were made in collaborative research activities with universities, research centers and industry involved. The international collaboration expanded and the Finnish tribologists initiated and started the 1st NORDTRIB regional tribology conference series in Tampere 1984 and hosted the worldwide 5th EUROTRIB International Tribology Congress in Helsinki 1989. The Finnish Journal of Tribology was established 1982. Large joint research activities were generated especially with the Nordic and European countries, Soviet Union and China. Internationally recognized top research groups were initiated and flourished in Tampere and Helsinki on the topics of abrasive, slurry-erosion and fretting wear; engineering ceramics; thin coating tribology; biotribology; computational modelling in tribology; and calculations on global economic and environmental impact of tribology. This article is modified from the report which the Finnish Society for Tribology contributed to the project “History of Science in Finland” by The Federation of the Finnish Learned Societies (Tieteellisten Seurain Valtuuskunta, TSV). Tribology ; Mechanical engineering ; Lubrication ; Engineering Metal Alloys Wear and Properties ; Tribology and Wear Analysis