jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: A. K. Gupta | Nolan Marshall | Liam Yourston | Lewis A. Rolband | Damian Beasock | Leyla Danai | Elizabeth Skelly | Kirill A. Afonin | Alexey V. Krasnoslobodtsev
Source: Nanoscale Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Optical, structural, and biological properties of silver nanoclusters formed within the loop of a C-12 hairpin sequence Silver nanoclusters (AgNCs) are the next-generation nanomaterials representing supra-atomic structures where silver atoms are organized in a particular geometry. DNA can effectively template and stabilize these novel fluorescent AgNCs. Only a few atoms in size - the properties of nanoclusters can be tuned using only single nucleobase replacement of C-rich templating DNA sequences. A high degree of control over the structure of AgNC could greatly contribute to the ability to fine-tune the properties of silver nanoclusters. In this study, we explore the properties of AgNCs formed on a short DNA sequence with a C<sub>12</sub> hairpin loop structure (AgNC@hpC<sub>12</sub>). We identify three types of cytosines based on their involvement in the stabilization of AgNCs. Computational and experimental results suggest an elongated cluster shape with 10 silver atoms. We found that the properties of the AgNCs depend on the overall structure and relative position of the silver atoms. The emission pattern of the AgNCs depends strongly on the charge distribution, while all silver atoms and some DNA bases are involved in optical transitions based on molecular orbital (MO) visualization. We also characterize the antibacterial properties of silver nanoclusters and propose a possible mechanism of action based on the interactions of AgNCs with molecular oxygen. Nanoclusters ; Loop (graph theory) ; Sequence (biology) ; Materials science ; Crystallography ; Physics ; Nanotechnology ; Chemistry ; Mathematics ; Combinatorics ; Biochemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Shao‐Min Wang | Mohana Shivanna | Prem Lama | Qing‐Yuan Yang | Leonard J. Barbour | Michael J. Zaworotko
Source: ChemSusChem (article, 2023-02-06)
Field: Chemistry — Inorganic Chemistry

Metal Doping to Control Gate Opening and Increase Methane Working Capacity in Isostructural Flexible Diamondoid Networks Adsorbed natural gas (ANG) systems involve using porous materials to increase the working capacity and/or reduce the storage pressure compared to compressed natural gas (CNG). Flexible metal-organic materials (FMOMs) are particularly interesting in this context since their stepped isotherms can afford increased working capacity if the adsorption/desorption steps occur within the proper pressure range. We report herein that metal doping in a family of isostructural FMOMs, ML<sub>2</sub> (M=Co, Ni or Ni<sub>x</sub> Co<sub>1-x</sub> , L=4-(4-pyridyl)-biphenyl-4-carboxylic acid), enables control over the gate opening between non-porous (closed) and porous (open) phases at pressures relevant to methane storage. Specifically, methane-induced phase transformations can be fine-tuned by using different Ni/Co ratios to enhance methane working capacity. The optimal working capacity from 5 to 35 bar at 298 K (153 cm<sup>3</sup> cm<sup>-3</sup> ) was found for Ni<sub>0.89</sub> Co<sub>0.11</sub> L<sub>2</sub> (X-dia-1-Ni<sub>0.89</sub> Co<sub>0.11</sub> ), which is greater than that of benchmark rigid MOFs. Isostructural ; Methane ; Diamondoid ; Materials science ; Porosity ; Context (archaeology) ; Adsorption ; Metal-organic framework ; Chemical engineering ; Doping ; Natural gas ; Desorption ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Composite material ; Crystal structure ; Molecule ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Enhanced Oil Recovery Techniques
Authors: Mukhtar Lawan Adam | Ibrahim Buba Garba | Abba Alhaji Bala | Abdulsalam Aji Suleiman | Sulaiman Muhammad Gana | Faisal Lawan Adam
Source: Physical review. B./Physical review. B (article, 2023-03-14)
Field: Materials Science — Materials Chemistry

Tuning superconductivity and charge density wave order in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Ta</mml:mi><mml:msub><mml:mi>Se</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> through Pt intercalation Tantalum diselenide ($\mathrm{Ta}{\mathrm{Se}}_{2}$) has emerged as a promising platform to investigate the interplay between two intriguing quantum electronic states in materials: the charge density wave order (CDW) and superconductivity. In this work, we report the ability to tune these quantum electronic states by intercalating Pt into $2H\ensuremath{-}\mathrm{Ta}{\mathrm{Se}}_{2}$. By introducing 20% of Pt into $2H\ensuremath{-}\mathrm{Ta}{\mathrm{Se}}_{2}$, we demonstrate that the structural phase changes from the $2H$ to the $4{H}_{b}$ phase of $\mathrm{Ta}{\mathrm{Se}}_{2}$ with Pt atoms intercalated within the van der Waals spacing. According to the Fermi surface of the $4{H}_{b}$ phase, a Lifshitz transition occurred, destroying the Fermi-surface nesting found in the $2H$ phase. This can be attributed to the structural phase transformation and the influence of donated electrons from Pt, thus tuning the Van Hove singularities into the Fermi-level vicinity, suppressing the CDW state, and enhancing the superconducting temperature $({T}_{c})$ to $\ensuremath{\sim}2.7$ K. The resulting superconducting properties of the $4{H}_{b}\ensuremath{-}\mathrm{P}{\mathrm{t}}_{0.2}\mathrm{Ta}{\mathrm{Se}}_{2}$ are consistent with those of a BCS type-II superconductor, with a superconducting gap of 3.0 meV. Our results provide insights into the role of electron doping and structural phase changes in fine-tuning quantum electronic-state phenomena in materials. These findings could have significant implications in designing superconducting materials with tailored properties for practical applications. Superconductivity ; Fermi surface ; Order (exchange) ; Condensed matter physics ; Physics ; Fermi level ; Charge (physics) ; Electronic structure ; van der Waals force ; Materials science ; Electron ; Quantum mechanics 2D Materials and Applications ; Iron-based superconductors research ; Electronic and Structural Properties of Oxides
Authors: Prasenjit Prasad Sukul | H.C. Swart
Source: Journal of Alloys and Compounds (article, 2023-08-08)
Field: Materials Science — Materials Chemistry

Synergistic red dominancy over green upconversion studies in PbZrTiO3: Er3+/Yb3+ phosphor synthesized via two different modified technique and flexible thin-film thermometer demonstration on C1: PbZrTiO3 @PDMS substrates Owing to its efficient wide range sensing using a noncontact mechanism with a decimal accuracy level, quick, non-invasive temperature sensors utilizing upconversion (UC) phosphor were examined. These sensors are perfect for cutting-edge applications such as measuring the intracellular temperature and identifying microelectronic issues. It may be possible to modify the performance of phosphor temperature sensors through nanoscale engineering. Despite were potential, it has been discovered that modern nanothermometers are ineffective in maintaining stability over a wide temperature range. Motivated by previous studies on efficient UC based solar cell demonstrations of Er3+/Yb3+: PbZrTiO3 (lead zirconate titanate) phosphors, the UC properties of Er3+/Yb3+: PbZrTiO3 for a wide range of temperature sensing and practical thermometer applications have been investigated. The UC emission properties of the Er3+/Yb3+: PbZrTiO3 phosphors synthesized via different routes, with the same dopant concentration, were compared. We have also investigated the formation of two different crystal symmetry, and an approach for the fine-tuning of the emission from the green to the red region upon changing the synthesis technique. The strategy of choosing an optimized synthesis route, based upon structural investigations, could be a way forward where dopant modification in phosphors is ruled out. Based on the UC optimization, the green and red dominant phosphors under 980 nm excitation with different pulse widths and power densities or at different temperatures were studied; the possible mechanisms were discussed in detail. The sensitivity of Er3+/Yb3+: PbZrTiO3 was independent of the pumping laser characteristics since it was essentially consistent when utilising both continuous wave and laser pulse width modulation or varying power densities. To assess the temperature of the microelectronic components, a flexible thin-film thermometer was made of Er3+/Yb3+: PbZrTiO3 on a polyDiMethylSiloxane substrate. This thermometer shows great repeatability and can measure the temperature of an electronic circuit board correctly. The findings suggested that the current non-contact UC temperature sensor might potentially replace conventional thermometers because of its steady green emission over a wide temperature range (313–673 K) and thermometric sensitivity. Phosphor ; Materials science ; Dopant ; Photon upconversion ; Thermometer ; Optoelectronics ; Microelectronics ; Nanotechnology ; Doping Luminescence Properties of Advanced Materials ; Photorefractive and Nonlinear Optics ; Radiation Detection and Scintillator Technologies
Authors: Huan Cheng | Kuang Luo | Xiaojun Wen | Jie Yang | Jumei Li
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2023-10-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AgTNP@TiO2@Ag core-satellite composites for sensitive sensing and in situ monitoring photodegradation of organic dyes by portable Raman spectrometer The development of sensitive, reliable, and robust substrates for surface-enhanced Raman spectroscopy (SERS) heavily relies on the creation of numerous hot spots. In this study, we propose a simple approach to fabricate core-satellite composites composed of AgTNP@TiO<sub>2</sub>@Ag, where Ag triangular nanoplates (AgTNPs) act as the cores, TiO<sub>2</sub> serves as the interlayer, and Ag nanoparticles are deposited around them to form Ag satellites. By adjusting the amount of AgNO<sub>3</sub>, we precisely control the coverage of Ag nanoparticles on AgTNP@TiO<sub>2</sub>@Ag, thus fine-tuning their SERS sensitivity. Various characterization techniques were employed to examine their composition, morphology, and crystal structure. Thanks to the abundant hot spots created by the Ag satellites, these composites exhibit significantly enhanced SERS sensitivity and they demonstrate the capability to detect methylene blue (MB) at a concentration of 10<sup>-10</sup> M by portable Raman spectrometer. Moreover, the AgTNP@TiO<sub>2</sub>@Ag composites effectively enable in situ SERS monitoring of the photodegradation reaction of MB. Overall, the novel AgTNP@TiO<sub>2</sub>@Ag composites prepared in this study exhibit high SERS sensitivity and excellent photocatalytic performance, making them highly valuable for environmental detection and ecological restoration purposes. Raman spectroscopy ; Photodegradation ; Materials science ; In situ ; Nanoparticle ; Methylene blue ; Photocatalysis ; Characterization (materials science) ; Spectrometer ; Hydrothermal circulation ; Nanotechnology ; Crystal violet ; Chemical engineering ; Catalysis ; Optics ; Chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Daniel Vidal | Jordi Cirera | Jordi Ribas‐Ariño
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-tuning of the spin-crossover properties of Fe(<scp>iii</scp>) complexes <i>via</i> ligand design Exploring the chemical space of a given ligand aiming to modulate its ligand field strength is a versatile strategy for the fine-tuning of physical properties such as the transition temperature (<i>T</i><sub>1/2</sub>) of spin-crossover (SCO) complexes. The computational study presented herein aims at systematically exploring the extent to which the ligand substituent effects can modulate <i>T</i><sub>1/2</sub> in two families of Fe(III) SCO systems with a N<sub>4</sub>O<sub>2</sub> coordination environment and at identifying the best descriptors for fast and accurate prediction of changes in <i>T</i><sub>1/2</sub> upon ligand functionalization. B3LYP* calculations show that the attachment of substituents to β-ketoiminato fragments (L<sub>1</sub>) leads to drastic changes in <i>T</i><sub>1/2</sub>, while functionalization of phenolato moieties (L<sub>2</sub>) allows for a finer degree of control over <i>T</i><sub>1/2</sub>. Natural Bond Orbital (NBO) charges of the donor atoms, Hammett parameters for both <i>para</i> and <i>meta</i>-functionalization of L<sub>2</sub>, and Swain-Lupton parameters for L<sub>1</sub> and <i>para</i>-functionalization of L<sub>2</sub> have been found to be the suitable descriptors for predicting the changes in <i>T</i><sub>1/2</sub>. Further analysis of the ligand-field splitting in such systems rationalizes the observed trends and shows that ligand substituents modify both the σ and π bonds between the Fe(III) center and the ligands. Thus, we provide simple yet reliable guidelines for the rational design of new SCO systems with specific values of <i>T</i><sub>1/2</sub> based on their ligand design. Spin crossover ; Ligand (biochemistry) ; Crossover ; Rational design ; Chemical physics ; Molecule ; Spin (aerodynamics) ; Materials science ; Chemistry ; Nanotechnology ; Condensed matter physics ; Physics ; Thermodynamics ; Computer science ; Organic chemistry Magnetism in coordination complexes ; Metal complexes synthesis and properties ; Porphyrin and Phthalocyanine Chemistry
Authors: Meng Wu | Yiping Wu | Hao Song | Yanjie Zhang
Source: Chemical Engineering Journal (article, 2023-10-21)
Field: Materials Science — Materials Chemistry

Tailoring trap distribution via metal cation substitution in SrxBa1-xSi2O2N2 lattices for multicolor and multimodal dynamic information encryption strategy Luminescence ; Materials science ; Photoluminescence ; Encryption ; Thermochromism ; Trap (plumbing) ; Optoelectronics ; Luminescent Measurements ; Nanotechnology ; Computer science ; Chemistry ; Physics Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Perovskite Materials and Applications
Authors: Helena Mateos | Antonia Mallardi | Esther Serrano‐Pertierra | María Carmen Blanco‐López | Margherita Izzi | Nicola Cioffi | Gerardo Palazzo
Source: JCIS Open (article, 2023-06-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Unusual gold nanoparticle-antibody interactions The formation of an antibody (Ab) protein corona surrounding gold nanoparticles (AuNPs) is a crucial step in the design of immunological assays. The Ab corona stabilizes AuNPs, preventing their aggregation even at high ionic strength, and can be achieved by simply mixing Abs and AuNPs. In this paper, we report the unusual interactions between AuNPs and the antibody against L1 Cell Adhesion Molecule (L1CAM) purified from rabbits. We have observed that at low ionic strength, the addition of a wide range of concentrations of rabbit monoclonal Abs against L1CAM protein immediately causes the coagulation of citrate-capped gold nanoparticles. This finding is surprising since the addition of proteins to colloidal gold usually forms a stable protein corona. The combination of extinction spectra, dynamic light scattering (DLS), and transmission electron microscopy (TEM) measurements reveals the presence of small clusters of AuNPs coated by the antibodies, as well as micron-sized antibody aggregates. Furthermore, static light scattering measurements demonstrate that Ab self-interactions are attractive (with a negative second virial coefficient, B2) and induce very slow Ab self-aggregation over several months. Overall, these results indicate that, at low ionic strength, the presence of AuNPs enhances Ab-Ab interactions, leading to their rapid aggregation. Simultaneously, the self-aggregation of the antibodies coating the AuNPs results in the formation of nanoparticle clusters. The addition of NaCl to increase the ionic strength fully reverses the coagulation of AuNPs (the Ab-coated AuNPs repel each other) and dissolves the Ab aggregates (the Ab interactions become repulsive, with a positive B2). The AuNPs-induced enhancement of the aggregation process can be explained by considering that the highly favorable binding of Abs on the gold surface compensates for the entropic penalty associated with Ab-Ab aggregation. The phenomenon we observed is specific to anti-L1CAM purified from rabbits and aligns with very old reports on AuNP coagulation induced specifically by the immunoglobulins present in the cerebrospinal fluid of patients suffering from neurosyphilis or multiple sclerosis (C. Lange Zeitschr. Chemotherap., 1912, 1, 44). It is reasonable to hypothesize that other antibodies exhibit this unusual behavior, so this work may aid in the interpretation of “anomalous” results that might otherwise be attributed to errors in fine-tuning AuNPs-Abs conjugation protocols. Colloidal gold ; Ionic strength ; Dynamic light scattering ; Nanoparticle ; Chemistry ; Biophysics ; Ionic bonding ; Nanotechnology ; Materials science ; Ion ; Aqueous solution ; Physical chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanoparticles: synthesis and applications ; Microfluidic and Bio-sensing Technologies
Authors: Tejasvi Pandey | Aditi Sharma | Anuradha Sandhu | Vivek Pandey
Source: SPE Polymers (article, 2023-12-23)
Field: Chemistry — Organic Chemistry

Controlled polymerization in microfluidics: Advancement in nanogel synthesis Abstract This comprehensive review provides a detailed examination of controlled polymerization in the development of nanogels‐based microfluidic devices. Here, we have explored the integration of atom transfer radical polymerization (ATRP) and reversible addition‐fragmentation chain transfer (RAFT) techniques within microfluidic platforms for the synthesis of nanogels. The synergistic combination of ATRP and RAFT with microfluidics has emerged as a powerful tool for precise control over polymerization reactions, enabling the fabrication of well‐defined, multifunctional nanogels with tailored properties. The review begins with a thorough introduction to the principles of ATRP and RAFT, highlighting their respective advantages in controlled radical polymerization. Subsequently, it elucidates the principles of microfluidics and its profound impact on polymerization processes. The merging of these techniques enables precise control over reaction kinetics, monomer conversions, and molecular weight distributions, facilitating the synthesis of nanogels with unprecedented precision and reproducibility. Furthermore, this review delves into the chemical mechanisms underlying ATRP and RAFT reactions in microfluidic environments, emphasizing the role of various initiators, catalysts, and chain transfer agents. Special attention is given to the impact of microscale flow conditions on reaction kinetics and polymer structure. In addition, the review discusses emerging trends in the field, such as the incorporation of novel monomers and the exploration of environmentally benign reaction conditions. Highlights The controlled polymerization is the mechanism by which we can obtain tailormade material. The nanogel synthesis must ensure the gelation to be in confined dimensions here microfluidics plays key role. Chain transfer ; Reversible addition−fragmentation chain-transfer polymerization ; Polymerization ; Microfluidics ; Nanogel ; Nanotechnology ; Raft ; Radical polymerization ; Materials science ; Atom-transfer radical-polymerization ; Polymer ; Chemistry ; Drug delivery Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Microfluidic and Capillary Electrophoresis Applications
Authors: Rasha Al-Saedi
Source: Samarra Journal of Pure and Applied Science (review, 2023-03-30)
Field: Chemistry — Inorganic Chemistry

A review on modified MOFs as CO2 adsorbents using mixed metals and functionalized linkers The effects of greenhouse gases, like CO2, are becoming more and more visible, from drastic weather changes to global sea level rise. The resultant global warming has become an environmental issue of great concern in recent years. The potential for CO2 capture through metal-organic frameworks has been widely studied and is currently being explored as a way to reduce greenhouse gas emissions. The strong structural and electronic properties of these frameworks make them excellent candidates for capturing CO2 due to their high porosity, tunable composition and good chemical stability. Functionalized metal organic frameworks (MOFs) are important because it allows for the development of MOF materials with properties that are tunable for many different applications. Many of these functions are gas adsorption, catalysis, and separation. Depending on the composition of the linkers and nodes, various functional groups can be introduced into the network through the organic linkers and metal nodes, resulting in MOFs with different functions. Mixed-metal MOFs are composed of several different metals. The variety of metals in a mixed-metal MOF gives the MOF many options for tailoring its properties. The resulting bimetallic MOFs are not only more thermally and chemically stable, but also can absorb more gases. The other objective of this study was to observe the effect of organic functional groups on CO2 adsorption in MOFs. The study found that organic functional groups have a significant effect on CO2 adsorption in MOFs. Bimetallic strip ; Metal-organic framework ; Adsorption ; Materials science ; Porosity ; Nanotechnology ; Metal ; Chemical engineering ; Greenhouse gas ; Chemistry ; Organic chemistry ; Composite material ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Carbon dioxide utilization in catalysis