jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Isabel De Figueiredo | B. Bartenlian | Guillaume van der Rest | Antoine Pallandre | Frédéric Halgand
Source: Proteomes (review, 2023-05-10)
Field: Chemistry — Spectroscopy

Proteomics Methodologies: The Search of Protein Biomarkers Using Microfluidic Systems Coupled to Mass Spectrometry Protein biomarkers have been the subject of intensive studies as a target for disease diagnostics and monitoring. Indeed, biomarkers have been extensively used for personalized medicine. In biological samples, these biomarkers are most often present in low concentrations masked by a biologically complex proteome (e.g., blood) making their detection difficult. This complexity is further increased by the needs to detect proteoforms and proteome complexity such as the dynamic range of compound concentrations. The development of techniques that simultaneously pre-concentrate and identify low-abundance biomarkers in these proteomes constitutes an avant-garde approach to the early detection of pathologies. Chromatographic-based methods are widely used for protein separation, but these methods are not adapted for biomarker discovery, as they require complex sample handling due to the low biomarker concentration. Therefore, microfluidics devices have emerged as a technology to overcome these shortcomings. In terms of detection, mass spectrometry (MS) is the standard analytical tool given its high sensitivity and specificity. However, for MS, the biomarker must be introduced as pure as possible in order to avoid chemical noise and improve sensitivity. As a result, microfluidics coupled with MS has become increasingly popular in the field of biomarker discovery. This review will show the different approaches to protein enrichment using miniaturized devices and the importance of their coupling with MS. Biomarker discovery ; Proteome ; Proteomics ; Microfluidics ; Biomarker ; Mass spectrometry ; Personalized medicine ; Computational biology ; Computer science ; Biological fluids ; Quantitative proteomics ; Nanotechnology ; Bioinformatics ; Chromatography ; Chemistry ; Biology ; Materials science Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Microfluidic and Capillary Electrophoresis Applications
Authors: Tong Shen | Ya Zou | Xudong Hou | Haipeng Wei | Longbin Ren | Liuying Jiao | Jishan Wu
Source: Angewandte Chemie International Edition (article, 2023-09-22)
Field: Chemistry — Organic Chemistry

Bis‐<i>peri</i>‐dinaphtho‐rylenes: Facile Synthesis via Radical‐Mediated Coupling Reactions and their Distinctive Electronic Structures Polycyclic aromatic hydrocarbons (PAHs) with a one-dimensional (1D), ribbon-like structure have the potential to serve as both model compounds for corresponding graphene nanoribbons (GNRs) and as materials for optoelectronics applications. However, synthesizing molecules of this type with extended π-conjugation presents a significant challenge. In this study, we present a straightforward synthetic method for a series of bis-peri-dinaphtho-rylene molecules, wherein the peri-positions of perylene, quaterrylene, and hexarylene are fused with naphtho-units. These molecules were efficiently synthesized primarily through intramolecular or intermolecular radical coupling of in situ generated organic radical species. Their structures were confirmed using X-ray crystallographic analysis, which also revealed a slightly bent geometry due to the incorporation of a cyclopentadiene ring at the bay regions of the rylene backbones. Bond lengh analysis and theoretical calculations indicate that their electronic structures resemble pyrenacenes more than quinoidal rylenes. That is, the aromatic sextets are predominantly localized along the long axis of the skeletones. As the chain length increases, these molecules exhibit enhanced electronic absorption with a bathochromic shift, and multiple amphoteric redox waves. This study introduces a novel synthetic approach for generating 1D extended PAHs and GNRs, along with their structure-dependent electronic properties. Peri ; Coupling (piping) ; Chemistry ; Coupling reaction ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Catalysis ; Art ; Literature ; Metallurgy Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics
Authors: Guanyu Cai | Luidgi Giordano | Cyrille Richard | Bruno Viana
Source: Nanomaterials (article, 2023-07-26)
Field: Materials Science — Materials Chemistry

Effect of the Elaboration Method on Structural and Optical Properties of Zn1.33Ga1.335Sn0.33O4:0.5%Cr3+ Persistent Luminescent Nanomaterials Near-infrared (NIR) persistent luminescence (PersL) materials have demonstrated promising developments for applications in many advanced fields due to their unique optical properties. Both high-temperature solid-state (SS) or hydrothermal (HT) methods can successfully be used to prepare PersL materials. In this work, Zn<sub>1.33</sub>Ga<sub>1.34</sub>Sn<sub>0.33</sub>O<sub>4</sub>:0.5%Cr<sup>3+</sup> (ZGSO:0.5%Cr<sup>3+</sup>), a newly proposed nanomaterial for bioimaging, was prepared using SS and HT methods. The results show the crystal structure, morphology and optical properties of the samples that were prepared using both methods. Briefly, the crystallite size of the ZGSO:0.5%Cr<sup>3+</sup> prepared using the SS method is ~3 µm, and as expected, is larger than materials prepared using the HT method. However, the growth process used in the hydrothermal environment promotes the formation of ZGSO:0.5%Cr<sup>3+</sup> with more uniform shapes and smaller sizes (less than 500 nm). Different diameter ranges of nanoparticles were obtained using HT and ball milling (BM) methods (ranging from 25-50 nm) and by using SS and BM methods (25-200 nm) as well. In addition, the SS-prepared microstructure material has stronger PersL than HT-prepared particles before they go through ball milling to create nanomaterials. On the contrary, after BM treatment, ZGSO:0.5%Cr<sup>3+</sup> HT and BM NPs present higher PersL and photoluminescence (PL) properties than ZGSO:0.5%Cr<sup>3+</sup> SS and BM NPs, even though both kinds of NPs present worse PersL and PL compared to the original particles before BM. To summarize: preparation methods, whether by SS or HT, with additional grinding as a second step, can have a significant impact on the morphological and luminescent features of ZGSO:0.5%Cr<sup>3+</sup> PersL materials. Nanomaterials ; Photoluminescence ; Materials science ; Crystallite ; Luminescence ; Microstructure ; Hydrothermal circulation ; Nanotechnology ; Nanoparticle ; Ball mill ; Chemical engineering ; Optoelectronics ; Composite material ; Metallurgy Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Yan Levin | Amin Bakhshandeh
Source: The Journal of Chemical Physics (article, 2023-09-18)
Field: Chemistry — Physical and Theoretical Chemistry

A new method for reactive constant pH simulations We present a simulation method that allows us to calculate the titration curves for systems undergoing protonation/deprotonation reactions-such as charged colloidal suspensions with acidic/basic surface groups, polyelectrolytes, polyampholytes, and proteins. The new approach allows us to simultaneously obtain titration curves both for systems in contact with salt and acid reservoir (semi-grand canonical ensemble) and for isolated suspensions (canonical ensemble). To treat the electrostatic interactions, we present a new method based on Ewald summation-which accounts for the existence of both Bethe and Donnan potentials within the simulation cell. We show that the Donnan potential dramatically affects the pH of a suspension. Counterintuitively, we find that in suspensions with a large volume fraction of nanoparticles and low ionic strength, the number of deprotonated groups can be 100% larger in an isolated system, compared to a system connected to a reservoir by a semi-permeable membrane-both systems being at exactly the same pH. Donnan potential ; Deprotonation ; Protonation ; Titration ; Polyelectrolyte ; Chemistry ; Titration curve ; Grand canonical ensemble ; Ionic strength ; Canonical ensemble ; Ewald summation ; Acid–base titration ; Membrane ; Ionic bonding ; Chemical physics ; Thermodynamics ; Computational chemistry ; Electrolyte ; Ion ; Physical chemistry ; Molecular dynamics ; Physics ; Monte Carlo method ; Organic chemistry ; Mathematics ; Electrode Electrostatics and Colloid Interactions ; Spectroscopy and Quantum Chemical Studies ; Polymer Surface Interaction Studies
Authors: Stéphane Bellemin‐Laponnaz | Thierry Achard
Source: Synthesis (article, 2023-10-17)
Field: Chemistry — Organic Chemistry

Recent Progress in Developing Thioether-Containing Ligands for Catalysis Applications Abstract The ligand that stabilizes the metal center is crucial to its catalytic activity. Historically dominated by phosphorus and nitrogen, sulfur has long been little considered as a hetero element for stabilizing a potentially active metal center. However, this situation is changing and we are seeing more and more examples that incorporate this element. This review provides an overview of recent transition-metal-catalyzed reactions with ligands containing neutral sulfur groups, i.e. thioethers. A selection of examples published since 2013 illustrates the diversity of applications of thioether-containing ligands and shows that sulfur should be more widely used in the development of homogeneous catalysis. 1 Introduction 2 Phosphorus-Thioether Ligands 3 Nitrogen-Thioether Ligands 4 Oxygen-Thioether Ligands 5 NHC-Thioether Ligands 6 Cycloolefin-Thioether Ligands 7 Conclusion Thioether ; Sulfur ; Catalysis ; Ligand (biochemistry) ; Chemistry ; Combinatorial chemistry ; Homogeneous ; Organic chemistry ; Biochemistry ; Receptor N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Sulfur-Based Synthesis Techniques ; Asymmetric Hydrogenation and Catalysis
Authors: Ziwen Wang | Shuai Dong
Source: Proceedings of the National Academy of Sciences (article, 2023-11-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Alterferroicity with seesaw-type magnetoelectricity Primary ferroicities like ferroelectricity and ferromagnetism are essential physical properties of matter. Multiferroics, with coexisting multiple ferroic orders in a single phase, provide a convenient route to magnetoelectricity. Even so, the general trade-off between magnetism and polarity remains inevitable, which prevents practicable magnetoelectric cross-control in the multiferroic framework. Here, an alternative strategy, i.e., the so-called alterferroicity, is proposed to circumvent the magnetoelectric exclusiveness, which exhibits multiple but noncoexisting ferroic orders. The natural exclusion between magnetism and polarity, as an insurmountable weakness of multiferroicity, becomes a distinct advantage in alterferroicity, making it an inborn rich ore for intrinsic strong magnetoelectricity. The general design rules for alterferroic materials rely on the competition between the instabilities of phononic and electronic structures in covalent systems. Based on primary density functional theory calculations, Ti-based trichalcogenides are predicted to be alterferroic candidates, which exhibit unique seesaw-type magnetoelectricity. This alterferroicity, as an emerging branch of the ferroic family, reshapes the framework of magnetoelectricity, going beyond the established scenario based on multiferroicity. Multiferroics ; Seesaw molecular geometry ; Magnetism ; Ferroelectricity ; Condensed matter physics ; Antiferromagnetism ; Physics ; Quantum mechanics Multiferroics and related materials ; 2D Materials and Applications ; Magnetic and transport properties of perovskites and related materials
Authors: Felix Boll | Matteo Crisci | L. Merola | Francesco Lamberti | Bernd Smarsly | Teresa Gatti
Source: Advanced Energy and Sustainability Research (article, 2023-08-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Assessing the Effect of Stabilization and Carbonization Temperatures on Electrochemical Performance of Electrospun Carbon Nanofibers from Polyacrylonitrile Supercapacitors (SCs) are considered a promising alternative to batteries to power up portable and wearable devices. Among different categories of materials for SCs, carbon nanofibers (CNFs) are particularly appealing for their electrochemical, morphological, and mechanical properties, coupled with the ease of synthesis. Electrospinning is a simple and low‐cost technique to prepare the polymer‐based precursors for CNFs, allowing to obtain fibers with a tunable morphology and a diameter in the nanometer range. However, even if electrospun CNFs were intensely studied over the years, in the literature there is a lack of information regarding the optimization of the thermal treatment to prepare bare CNFs with high specific capacitance ( C s ). Herein, a systematic study on the optimization of the stabilization and carbonization temperatures for electrospun CNFs prepared from polyacrylonirtile is reported, achieving a maximum C s of 49 F g −1 at 0.5 A g −1 in a symmetrical SC device based on 1 m H 2 SO 4 electrolyte. Aspects related to the specific surface area, nitrogen doping, and carbon microstructure are examined concerning the different thermal treatments, allowing to define structure–property–function relationships in these capacitive nanoarchitectures. Polyacrylonitrile ; Materials science ; Carbon nanofiber ; Carbonization ; Supercapacitor ; Electrospinning ; Nanofiber ; Electrolyte ; Carbon fibers ; Chemical engineering ; Nanotechnology ; Electrochemistry ; Pyrolysis ; Microstructure ; Composite material ; Polymer ; Electrode ; Carbon nanotube ; Composite number ; Scanning electron microscope ; Chemistry Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications
Authors: Qing Liu | Yu Zhou | Ahmed Shaukat | Zhuojun Meng | Daniella Kyllönen | Iris Seitz | Daniel Langerreiter | Kim Kuntze | Arri Priimägi | Lifei Zheng | Mauri A. Kostiainen
Source: Angewandte Chemie International Edition (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Optically Controlled Construction of Three‐Dimensional Protein Arrays Protein crystallization is an important tool for structural biology and nanostructure preparation. Here, we report on kinetic pathway-dependent protein crystals that are controlled by light. Photo-responsive crystallites are obtained by complexing the model proteins with cationic azobenzene dyes. The crystalline state is readily switched to a dispersed phase under ultraviolet light and restored by subsequent visible-light illumination. The switching can be reversibly repeated for multiple cycles without noticeable structure deterioration. Importantly, the photo-treatment not only significantly increases the crystallinity, but creates crystallites at conditions where no ordered lattices are observed upon directly mixing the components. Further control over the azobenzene isomerization kinetics produces protein single crystals of up to ≈50 μm. This approach offers an intriguing method to fabricate metamaterials and study optically controlled crystallization. Azobenzene ; Crystallite ; Crystallization ; Materials science ; Crystallinity ; Cationic polymerization ; Protein crystallization ; Ultraviolet light ; Chemical engineering ; Isomerization ; Nanostructure ; Kinetics ; Crystallography ; Nanotechnology ; Chemistry ; Optoelectronics ; Polymer ; Polymer chemistry ; Physics ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Julia Camut | Eckhard Müller | Johannes de Boor
Source: Energies (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Analyzing the Performance of Thermoelectric Generators with Inhomogeneous Legs: Coupled Material–Device Modelling for Mg2X-Based TEG Prototypes Thermoelectric generators (TEGs) possess the ability to generate electrical power from heat. As TEGs are operated under a thermal gradient, inhomogeneous material properties—either by design or due to inhomogeneous material degradation under thermal load—are commonly found. However, this cannot be addressed using standard approaches for performance analysis of TEGs in which spatially homogeneous materials are assumed. Therefore, an innovative method of analysis, which can incorporate inhomogeneous material properties, is presented in this study. This is crucial to understand the measured performance parameters of TEGs and, from this, develop means to improve their longevity. The analysis combines experimental profiling of inhomogeneous material properties, modelling of the material properties using a single parabolic band model, and calculation of device properties using the established Constant Property Model. We compare modeling results assuming homogeneous and inhomogeneous properties to the measurement results of an Mg2(Si,Sn)-based TEG prototype. We find that relevant discrepancies lie in the effective temperature difference across the TE leg, which decreases by ~10%, and in the difference between measured and calculated heat flow, which increases from 2–15% to 9–16% when considering the inhomogeneous material. The approach confirms additional resistances in the TEG as the main performance loss mechanism and allows the accurate calculation of the impact of different improvements on the TEG’s performance. Materials science ; Homogeneous ; Thermoelectric generator ; Material properties ; Thermal ; Thermoelectric effect ; Power (physics) ; Mechanics ; Computer science ; Mechanical engineering ; Automotive engineering ; Composite material ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties
Authors: Alexander J. McGrath | Matthew D. Wadge | Marcus Adams | Kandavel Manickam | Sanliang Ling | Gavin S. Walker | David M. Grant
Source: International Journal of Hydrogen Energy (article, 2023-12-18)
Field: Materials Science — Materials Chemistry

Stoichiometry and annealing condition on hydrogen capacity of TiCr2-x AB2 alloys This study presents the effect of stoichiometry and annealing condition on Ti–Cr AB2-type hydrogen storage alloys. Prior to annealing the majority phase of the as-cast alloys was the C14 Laves phase, with separate Ti and Cr phases. Annealing treatment (1273 K/14 d) led to a transition from C14 to C15 Laves phase structure. Both C14 (as-cast) and C15 (annealed) cell size increased with Ti content, up to a ratio (Cr/Ti) of 1.6, due to B-site Ti substitution in the lattice up to a limit. Pressure composition isotherm (PCI) measurements demonstrated alloys containing a greater Ti content had a better maximum hydrogen storage capacity (1.5 vs. 1.03 wt%) and lower plateau pressure (9.4 vs. 15.8 bar) at 253 K. Annealing resulted in a lower storage capacity (1.05 vs. 1.49 wt%), greater plateau pressure (ca. 30 bar) and flatter plateau slope (25 % reduction in plateau slope). Reduction in hydrogen storage capacity of annealed alloys could be due to diffusion of residual Cr in the alloy into the C15 Laves phase during the annealing process, thereby changing the local composition as confirmed through X-ray diffraction (XRD). Laves phase ; Annealing (glass) ; Materials science ; Hydrogen storage ; Alloy ; Hydrogen ; Stoichiometry ; Lattice constant ; Analytical Chemistry (journal) ; Metallurgy ; Crystallography ; Diffraction ; Chemistry ; Intermetallic ; Physical chemistry ; Chromatography Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Catalysis and Hydrodesulfurization Studies
Authors: Polina A. Demina | Kirill V. Khaydukov | Gulalek Babayeva | P. O. Varaksa | А. В. Атанова | M. E. Stepanov | Maria E. Nikolaeva | I. V. Krylov | Irina I. Evstratova | Vadim S. Pokrovsky | V.S. Zhigarkov | Roman Akasov | Tatiana V. Egorova | E. V. Khaydukov | Alla N. Generalova
Source: International Journal of Molecular Sciences (article, 2023-06-24)
Field: Materials Science — Materials Chemistry

Upconversion Nanoparticles Intercalated in Large Polymer Micelles for Tumor Imaging and Chemo/Photothermal Therapy Frontiers in theranostics are driving the demand for multifunctional nanoagents. Upconversion nanoparticle (UCNP)-based systems activated by near-infrared (NIR) light deeply penetrating biotissue are a powerful tool for the simultaneous diagnosis and therapy of cancer. The intercalation into large polymer micelles of poly(maleic anhydride-alt-1-octadecene) provided the creation of biocompatible UCNPs. The intrinsic properties of UCNPs (core@shell structure NaYF<sub>4</sub>:Yb<sup>3+</sup>/Tm<sup>3+</sup>@NaYF<sub>4</sub>) embedded in micelles delivered NIR-to-NIR visualization, photothermal therapy, and high drug capacity. Further surface modification of micelles with a thermosensitive polymer (poly-N-vinylcaprolactam) exhibiting a conformation transition provided gradual drug (doxorubicin) release. In addition, the decoration of UCNP micelles with Ag nanoparticles (Ag NPs) synthesized in situ by silver ion reduction enhanced the cytotoxicity of micelles at cell growth temperature. Cell viability assessment on Sk-Br-3, MDA-MB-231, and WI-26 cell lines confirmed this effect. The efficiency of the prepared UCNP complex was evaluated in vivo by Sk-Br-3 xenograft regression in mice for 25 days after peritumoral injection and photoactivation of the lesions with NIR light. The designed polymer micelles hold promise as a photoactivated theranostic agent with quattro-functionalities (NIR absorption, photothermal effect, Ag NP cytotoxicity, and Dox loading) that provides imaging along with chemo- and photothermal therapy enhanced with Ag NPs. Photothermal therapy ; Micelle ; Nanoparticle ; Polymer ; Cytotoxicity ; Drug delivery ; Materials science ; Doxorubicin ; Chemistry ; Photothermal effect ; Nanotechnology ; Biophysics ; Organic chemistry ; In vitro ; Aqueous solution ; Biochemistry Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Advanced Photocatalysis Techniques
Authors: Murot Turakulov | Nodirjon Tursunov | Salokhiddin Yunusov
Source: E3S Web of Conferences (article, 2023-01-01)
Field: Materials Science — General Materials Science

New concept of cast iron melting technology in induction crucible furnace The article considers methods for reducing harmful impurities in the composition of synthetic cast iron (SCI) and improving the strength characteristics of cast iron. A new method for smelting SCI using steel scrap as charge materials in induction crucible furnaces is proposed, including filling of metal charge, together with transfer cast iron, return of own production, carburetors, and ferroalloys to carburize and alloy up to the required chemical composition. It is revealed that with an increase in steel scrap in the metal charge, the melting time, specific power consumption, melting duration, hardness of the experimental sample increase, and the yield of usable liquid cast iron decreases. To achieve the required hardness of the experimental sample, it is necessary to have мeтaллoшихтefrom 10 to 40% of steel scrap in the metal charge. Scrap ; Induction furnace ; Metallurgy ; Ferroalloy ; Materials science ; Crucible (geodemography) ; Cast iron ; Smelting ; Alloy ; Pig iron ; Blast furnace ; Metal ; Chemistry Material Properties and Applications ; Induction Heating and Inverter Technology