jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mingyu Xu | J. Schmidt | M. A. Tanatar | R. Prozorov | S. L. Bud'ko | P. C. Canfield
Source: arXiv (Cornell University) (preprint, 2023-02-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Superconductivity and magnetic and transport properties of single-crystalline CaK(Fe$_{1-x}$Cr$_{x}$)$_{4}$As$_{4}$ Members of the CaK(Fe$_{1-x}$Cr$_{x}$)$_{4}$As$_{4}$ series have been synthesized by high-temperature solution growth in single crystalline form and characterized by X-ray diffraction, elemental analysis, magnetic and transport measurements. The effects of Cr substitution on the superconducting and magnetic ground states of CaKFe$_4$As$_4$ ($T_c$ = 35 K) have been studied. These measurements show that the superconducting transition temperature decreases monotonically and is finally suppressed below 1.8 K as $x$ is increased from 0 to 0.038. The magnetic transition temperature increases in a roughly linear manner as Cr substitution increases. A temperature-composition (\textit{T}-\textit{x}) phase diagram is constructed, revealing a half-dome of superconductivity with the magnetic transition temperature, $T^*$, appearing near 22~K for $x$ $\sim$ 0.017 and rising slowly up to 60~K for $x$ $\sim$ 0.077. The $T$-$x$ phase diagrams for CaK(Fe$_{1-x}$$T$$_{x}$)$_4$As$_4$ for $T$ = Cr and Mn are essentially the same despite the nominally different band filling; this is in marked contrast to $T$ = Co and Ni series for which the $T$-$x$ diagrams scale by a factor of two, consistent with the different changes in band filling Co and Ni would produce when replacing Fe. Superconductivity of CaK(Fe$_{1-x}$Cr$_{x}$)$_{4}$As$_{4}$ is also studied as a function of magnetic field. A clear change in $H^\prime_{c2}$($T$)/$T_c$, where $H^\prime_{c2}$($T$) is d$H_{c2}$($T$)/d$T$, at $x$ $\sim$ 0.012 is observed and probably is related to change of the Fermi surface due to magnetic order. Coherence length and the London penetration depths are also calculated based on $H_{c1}$ and $H_{c2}$ data. Coherence lengths as the function of $x$ also shows changes near $x$ = 0.012, again consistent with Fermi surfaces changes associated with the magnetic ordering seen for higher $x$-values. Superconductivity ; Phase diagram ; Condensed matter physics ; Superconducting transition temperature ; Transition temperature ; Crystallography ; Materials science ; Diffraction ; Phase (matter) ; Physics ; Diagram ; Chemistry ; Optics Iron-based superconductors research ; Magnetic Properties of Alloys ; Rare-earth and actinide compounds
Authors: Vinod Kumar Vashistha | R. Bala | Viswanadha Srirama Rajasekhar Pullabhotla | Ankit Mittal
Source: Separation Science Plus (article, 2023-06-25)
Field: Chemistry — Spectroscopy

Enantiomeric separation of ketoprofen using Frovatriptan as a chiral derivatizing reagent Abstract We established a validated high‐performance liquid chromatography method utilizing Frovatriptan as a chiral derivatizing agent to separate the enantiomers of ketoprofen from commercially available tablet formulations. The chiral derivatizing agent facilitated the synthesis of diastereomeric derivatives of ketoprofen, which were separated on a reversed‐phase C 18 column using a mobile phase composed of acetonitrile and 0.1% trifluoroacetic acid under gradient elution from 30% to 70% of acetonitrile. The method demonstrated a limit of detection and quantitation of 2.52 and 8.31 ng/ml for the derivatives, respectively. Validation of the method was performed following the guidelines set by the International Council for Harmonisation to ensure accuracy, precision, and reliability, making it suitable for pharmaceutical industry applications. Notably, this study introduces the novel application of Frovatriptan as a chiral derivatizing agent in high‐performance liquid chromatography for the separation of ketoprofen enantiomers. Enantiomer ; Ketoprofen ; Chromatography ; Chemistry ; Diastereomer ; Chiral derivatizing agent ; Reagent ; Acetonitrile ; High-performance liquid chromatography ; Chiral column chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Mass Spectrometry Techniques and Applications
Authors: Nzar Rauf Abdullah | Hemn Gharib Hussein | Viðar Guðmundsson
Source: arXiv (Cornell University) (preprint, 2023-07-15)
Field: Materials Science — Materials Chemistry

Controlling electronic, magnetic, thermal, and optical properties of boron-nitrogen codoped strontium oxide monolayer: Activation of optical transitions in the VL region The electronic, thermal, magnetic and optical properties of BN-codoped strontium oxide (SrO) monolayers are studied taking into account the interaction effects between the B and the N dopant atoms. The indirect band gap of a pure two dimensional SrO is modified to a narrow direct band gap by tuning the B-N attractive interaction. The B or N separately doped SrO leads to a metallic behavior, while a BN-codoped SrO has a semiconductor character. The strong B-N attractive interaction changes a non-magnetic SrO to a magnetic system and reduces its heat capacity. An ab initio molecular dynamics, AIMD, calculations are also utilized to check the thermodynamic stability of the pure and BN-codoped SrO monolayers. The band gap reduction of SrO increases the optical conductivity shifting the most intense peak from the Deep-UV to the visible light region. The red shifted optical conductivity emerges due to the B-N attractive interaction. In addition, both iso- and anisotropic characters are seen in the optical properties depending on the strength of the B-N attractive interaction. It can thus be confirmed that the interaction effects of the BN-codopants can be used to control the properties of SrO monolayers for thermo- and opto-electronic devices. Monolayer ; Materials science ; Dopant ; Strontium oxide ; Band gap ; Optical conductivity ; Strontium ; Doping ; Boron ; Semiconductor ; Condensed matter physics ; Direct and indirect band gaps ; Oxide ; Chemical physics ; Optoelectronics ; Chemistry ; Nanotechnology 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Perovskite Materials and Applications
Authors: Zhi Lin
Source: Crystals (article, 2023-12-28)
Field: Materials Science — Polymers and Plastics

Phase Formation in NaH2PO4–VOSO4–NaF–H2O System and Rapid Synthesis of Na3V2O2x(PO4)2F3-2x Renewable electricity products, for example, from wind and photovoltaic energy, need large-scale and economic energy storage systems to guarantee the requirements of our daily lives. Sodium-ion batteries are considered more economical than lithium-ion batteries in this area. Na3V2(PO4)2F3, NaVPO4F, and Na3(VO)2(PO4)2F are one type of material that may be used for Na-ion batteries. In order to better understand the synthesis of these materials, the phase formation in a NaH2PO4–VOSO4–NaF–H2O system under hydrothermal conditions was studied and is reported herein. This research focused on the influences of the sodium fluoride content and hydrothermal crystallization time on phase formation and phase purity. The phase transformation between Na(VO)2(PO4)2(H2O)4 and Na3V2O2x(PO4)2F3-2x was also studied. Na3V2O2x(PO4)2F3-2x with a high degree of crystallinity can be obtained in as short as 2 h via hydrothermal synthesis using a conventional oven at 170 °C without agitation. All compounds obtained in this research were studied mainly using powder X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectrometry, and Fourier-transform infrared spectroscopy. Crystallinity ; Crystallization ; Hydrothermal circulation ; Fourier transform infrared spectroscopy ; Hydrothermal synthesis ; Materials science ; Chemical engineering ; Phase (matter) ; Scanning electron microscope ; Sodium ; Nuclear chemistry ; Chemistry ; Organic chemistry Transition Metal Oxide Nanomaterials ; Advancements in Battery Materials ; Crystal Structures and Properties
Authors: Yageng Li | Yixuan Shi | Wei Xu | Haodong Che | Shangyan Zhao | Weiwei Chang | Xuan Li | Yuchen Lu | Chenran Xue | Dawei Zhang | Lu‐Ning Wang
Source: Research Square (preprint, 2023-10-19)
Field: Materials Science — Biomaterials

The effect of topological design on the degradation behavior of additively manufactured porous zinc alloy <title>Abstract</title> The advent of additively manufactured biodegradable porous metals presents a transformative opportunity to meet the criteria of ideal bone substitutes. Precisely tailoring their degradation behavior constitutes a pivotal aspect of this endeavor. In this study, for the first time, we investigated the effects of topological designs on the degradation profile of laser powder bed fusion (LPBF) Zn scaffolds under dynamic <italic>in vitro</italic> immersion tests. Specifically, four types of Zn-0.4Mn-0.2Mg scaffolds (beam-based: diamond, face center cubic; surface-based: gyroid, schwarz-P) were designed and fabricated. The degradation mechanism of the scaffolds was comprehensively evaluated using both experimental and simulation methods. The results illuminate the profound impact of structural design on the degradation properties of the Zn alloy scaffolds. The beam-based diamond and face center cubic scaffolds exhibited a degradation rate of 0.5–0.8 mm/year with a relatively uniform degradation mode under dynamic immersion. On the contrary, the surface-based gyroid and Schwarz-P scaffolds demonstrated a notably reduced degradation rate due to lower permeability. This restricted the diffusion of medium ions within the pores, culminating in the accumulation of degradation products and more severe localized degradation. This study underscores the potential of topological design as a compelling strategy for tailoring the degradation profile of additively manufactured biodegradable scaffolds, thereby advancing their suitability as bone substitutes. Gyroid ; Degradation (telecommunications) ; Materials science ; Diamond ; Alloy ; Porosity ; Chemical engineering ; Topology (electrical circuits) ; Nanotechnology ; Composite material ; Polymer ; Computer science ; Copolymer Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Cellular and Composite Structures
Authors: Masaru Miyagi | Evan Kiesel | Kelao Neumbo | Takashi Nakazawa
Source: ChemRxiv (preprint, 2023-10-30)
Field: Chemistry — Spectroscopy

Deuterium Labeling of Isoaspartic and Isoglutamic Acids for Mass Spectrometry Analysis Isoaspartic acid (isoAsp) is a common protein modification that spontaneously arises from asparagine or aspartic acid, and it has been linked to various diseases and health conditions. However, current methods for identifying isoAsp sites in proteins often suffer from ambiguity and have not gained widespread adoption. We have developed a novel method that exclusively labels isoAsp with deuterium. This method capitalizes on the unique structural characteristics of isoAsp residues, which possess a free α-carboxyl group and can form an oxazolone ring. Once the oxazolone ring forms, it facilitates racemization at the Cα-position, incorporating a deuteron from a D2O solvent. The sites of deuterium-incorporated isoAsp in proteins can be unequivocally determined by comparing the precursor and product ion masses of the peptides from proteins reacted in H2O and D2O. The effectiveness of this method has been demonstrated through its application to model proteins, lysozyme, and rituximab. Furthermore, we have confirmed that the isoAsp deuterium labeling reaction can also efficiently label isoglutamic acid (isoGlu), for which no effective detection methods currently exist. Chemistry ; Mass spectrometry ; Racemization ; Deuterium ; Asparagine ; Aspartic acid ; Combinatorial chemistry ; Chromatography ; Amino acid ; Stereochemistry ; Biochemistry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Proteomics Techniques and Applications
Authors: M. Serra González | M. Keil | R. Deshpande | Shima Kadkhodazadeh | Nastasia Okulova | Rafael Taboryski
Source: Journal of Vacuum Science & Technology B Nanotechnology and Microelectronics Materials Processing Measurement and Phenomena (article, 2023-09-26)
Field: Materials Science — Surfaces, Coatings and Films

Design and large-scale nanofabrication of plasmonic solar light absorbers Surface plasmon resonances have been exploited for many applications due to their tunability, which is directly related to the geometry of nanostructures. Based on their dimension and material stack, the resonances can be tailored to achieve high absorbing or reflecting nanopatterned surfaces designed for specific wavelengths. While the preferred lithographic printing techniques in the field allow high precision and control of the structures, they are limited in throughput, thus restricting possible large-scale applications. In this work, we present a full process flow, which can produce hundreds of square meters of nanopillar arrays by combining resolution enhancement techniques (RETs) on a deep-UV stepper for fabricating a silicon master and roll-to-roll extrusion coating (R2R-EC) for its replication. We demonstrate optimized exposures with the combination of dipole off-axis illumination, triple cross-exposure, and the addition of assisted features on the mask design. By simulating the RETs compared to a conventional setup, we show how lithographic parameters such as the normalized image log-slope (NILS) improve from 0.90 to 2.05 or the resist image contrast (RIC) increases from 0.429 to 0.813. We confirm these results by printing wafer-size hexagonal and rectangular arrays of nanopillars with 340, 350, and 360 nm pitches and diameters ranging from 100 to 200 nm. We show the successful replication of both designs by R2R-EC, an industrial process, which produces hundred-meter rolls of patterned polymer. We demonstrate that after metallization, the samples are suitable for solar absorption by measuring their absorptance (absorbed to incident intensity) and comparing it with the solar irradiance peak. We achieve a 70% efficiency for both hexagonal and rectangular arrays at resonant peaks of 550 and 600 nm, respectively, where the hexagonal array better matches the solar irradiance peak. Additionally, the plasmonic samples block 78% of the heat radiation when compared to a plain black polymer foil for reference, making them more efficient for solar harvesting applications. Materials science ; Nanolithography ; Nanopillar ; Optoelectronics ; Lithography ; Wafer ; Plasmon ; Resist ; Etching (microfabrication) ; Optics ; Nanotechnology ; Nanostructure ; Fabrication ; Layer (electronics) Optical Coatings and Gratings ; Plasmonic and Surface Plasmon Research ; Nanofabrication and Lithography Techniques
Authors: Joana Catarina Mendes | Joana Bio | Martins Catarina | Nero Luis | Stanislav Alves | Shusmitha Maslovski | Debarati Kyatam | Mukherjee | S Kyatam | J Mendes | M Liehr | C Li | L Alves | S Maslovski | D Mukherjee | J Gracio | Fan | Qh | J Madaleno
Source: Research outreach (article, 2023-02-27)
Field: Materials Science — Materials Chemistry

Scaling down electronic components with diamond films Scaling ; Diamond ; Materials science ; Engineering physics ; Nanotechnology ; Physics ; Metallurgy ; Geometry ; Mathematics Diamond and Carbon-based Materials Research
Authors: Andrea Amoretti | Daniel K. Brattan | Luca Martinoia | Ioannis Matthaiakakis | Jonas Rongen
Source: arXiv (Cornell University) (preprint, 2023-09-11)
Field: Materials Science — Materials Chemistry

Relaxation terms for anomalous hydrodynamic transport in Weyl semimetals from kinetic theory We consider as a model of Weyl semimetal thermoelectric transport a $(3+1)$-dimensional charged, relativistic and relaxed fluid with a $U(1)_{V} \times U(1)_{A}$ chiral anomaly. We take into account all possible mixed energy, momentum, electric and chiral charge relaxations, and discover which are compatible with electric charge conservation, Onsager reciprocity and a finite DC conductivity. We find that all relaxations respecting these constraints necessarily render the system open and violate the second law of thermodynamics. We then demonstrate how the relaxations we have found arise from kinetic theory and a modified relaxation time approximation. Our results lead to DC conductivities that differ from those found in the literature opening the path to experimental verification. Weyl semimetal ; Kinetic energy ; Physics ; Charge conservation ; Reciprocity (cultural anthropology) ; Kinetic theory ; Relaxation (psychology) ; Conservation law ; Charge (physics) ; Momentum (technical analysis) ; Thermoelectric effect ; Charge carrier ; Condensed matter physics ; Chiral anomaly ; Quantum electrodynamics ; Semimetal ; Quantum mechanics ; Fermion ; Theoretical physics Thermal properties of materials ; Advanced Thermodynamics and Statistical Mechanics ; Graphene research and applications
Authors: А. В. Фролов | А. П. Орлов | D. Voropaev | A. Hadj-Azzem | A. A. Sinchenko | P. Monçeau
Source: Journal of Experimental and Theoretical Physics Letters (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Logarithmic Relaxation of the Nonequilibrium State of the Charge Density Wave in TbTe3 and HoTe3 Compounds The measurements of electronic transport including the dynamic properties of the charge density wave (CDW) in the quasi-two-dimensional compound HoTe 3 have been performed. The effects of the slow relaxation of the nonequilibrium state of the CDW during isothermal exposure in the zero current mode, previously observed in TbTe 3 , have been discovered and studied. A significant increase in the exposure time made it possible to clearly demonstrate that the relaxation is logarithmic. Relaxation features were studied in different temperature and time ranges. The data obtained indicate the glassy behavior of the CDW pinning centers in rare-earth tritellurides. Non-equilibrium thermodynamics ; Relaxation (psychology) ; Condensed matter physics ; Isothermal process ; Logarithm ; Charge density wave ; Materials science ; Charge (physics) ; Solid-state physics ; Physics ; Thermodynamics ; Quantum mechanics Organic and Molecular Conductors Research ; Advanced Thermoelectric Materials and Devices ; Quantum and electron transport phenomena
Authors: Beirong Zhang | Zhou Gong | Lili Zhao | Yuxin An | Hang Gao | Jing Chen | Zhen Liang | Maili Liu | Yukui Zhang | Qun Zhao | Lihua Zhang
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-03-21)
Field: Chemistry — Spectroscopy

A hierarchical strategy to decipher protein dynamics <i>in vivo</i> with chemical cross-linking mass spectrometry Abstract Protein dynamics are essential for their various functions. Meanwhile, the intracellular environment would affect protein structural dynamics, especially for the intrinsically disordered proteins (IDPs). Chemical cross-linking mass spectrometry (CXMS) can unbiasedly capture the protein conformation information in cells and can also represent the protein dynamics. Here, we proposed a hierarchy deciphering strategy for protein dynamics in vivo . With the prior structure from AlphaFold2, the steady local conformation can be extensively evaluated. On this basis, the full-length structure of multi-domain proteins with various dynamic features can be characterized using CXMS. Furthermore, the complementary strategy with unbiased sampling and distance-constrained sampling enables an objective description of the intrinsic motion of the IDPs. Therefore, the hierarchy strategy we presented herein could help us better understand the molecular mechanisms of protein functions in cells. Dynamics (music) ; Protein dynamics ; Hierarchy ; Molecular dynamics ; Computational biology ; Chemistry ; Biological system ; Mass spectrometry ; Protein structure ; Sampling (signal processing) ; Biophysics ; Computer science ; Biology ; Physics ; Biochemistry ; Computational chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Advanced Proteomics Techniques and Applications
Authors: Zhipeng Hou | Haiyan Li | Xianghua Zhang
Source: Digest Journal of Nanomaterials and Biostructures (article, 2023-02-01)
Field: Materials Science — Materials Chemistry

Preparation and tribological properties of Ti3C2Tx/TiO2 composite material Ti3C2Tx/TiO2 composite materials were successfully prepared by hydrothermal reaction method. The phase structure and morphology of the samples were analyzed by X-ray diffractometer and scanning electron microscope. The results show that TiO2 particles are evenly distributed between the layers and on the surface of Ti3C2Tx nanosheets. The prepared composite materials were added to PAO6 base oil, and the MDW-02 friction and wear testing machine was used to study the effects of material addition concentration, working load and working speed on the tribological properties of lubricating oil. The friction test results show that the introduction of Ti3C2Tx/TiO2 composite material can reduce friction, and the maximum reduction of friction and wear was achieved under additive concentration of 1.0 wt%. By scanning electron microscopy analysis of the wear scars, it was confirmed that the prepared nanocomposites repaired the scratched surface and formed a uniform lubricating film, which helped to improve the tribological properties of the base oil. Tribology ; Materials science ; Composite number ; Composite material MXene and MAX Phase Materials ; Advanced materials and composites ; Aluminum Alloys Composites Properties
Authors: Milena Rmandić | Đorđe Vasilić | Marija Rašević | Mira Zečević | Biljana Otašević | Ana Protić | Anđelija Malenović
Source: Pharmaceuticals (article, 2023-09-14)
Field: Chemistry — Analytical Chemistry

Development of Analytical Quality by Design Compliant Chaotropic Chromatography Method for Ziprasidone and Its Five Impurities Determination In this study, an AQbD-compliant chaotropic chromatography method for ziprasidone and the determination of its five impurities was developed. The influence of critical method parameters (initial and final methanol fraction in the mobile phase, gradient duration) on the set of selected critical method attributes (<i>t<sub>_imp. V</sub></i>, <i>t<sub>_imp. V</sub> - t<sub>_imp. I</sub></i>, <i>S</i> and <i><W<sub>USP</sub>></i>) was studied by Box-Behnken design. The errors resulting from the calculation of the model coefficients were propagated to the selected responses by Monte Carlo simulations, and their predictive distribution was obtained. The design space was computed (π ≥ 80%), and a working point was selected: initial methanol fraction 38.5%, final methanol fraction 77.5%, and gradient duration 16.25 min. Furthermore, the quantitative robustness of the developed method was tested using the Plackett-Burman design. <i>P<sub>_imp II</sub></i> and <i>P<sub>_imp V</sub></i> were found to be significantly affected, the first by mobile phase flow rate and the second by gradient duration. Finally, the method was validated, and its reliability for routine quality control in capsules was confirmed. Chromatography ; Quality by Design ; Methanol ; Chaotropic agent ; Chemistry ; Box–Behnken design ; Robustness (evolution) ; Impurity ; Factorial experiment ; Materials science ; Mathematics ; Response surface methodology ; Particle size ; Statistics Chromatography in Natural Products ; Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies