jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiao Xiao | Jessica M. Roth | Nathaniel S. Greenwood | Maria K. Velopolcek | Jordan Aguirre | Mona Jalali | Alireza Ariafard | Sarah E. Wengryniuk
Source: The Journal of Organic Chemistry (article, 2021-04-19)
Field: Chemistry — Organic Chemistry

Bidentate Nitrogen-Ligated I(V) Reagents, Bi(<i>N</i>)-HVIs: Preparation, Stability, Structure, and Reactivity Hypervalent iodine(V) reagents are a powerful class of organic oxidants. While the use of I(V) compounds Dess-Martin periodinane and IBX is widespread, this reagent class has long been plagued by issues of solubility and stability. Extensive effort has been made for derivatizing these scaffolds to modulate reactivity and physical properties but considerable room for innovation still exists. Herein, we describe the preparation, thermal stability, optimized geometries, and synthetic utility of an emerging class of I(V) reagents, Bi(<i>N</i>)-HVIs, possessing datively bound bidentate nitrogen ligands on the iodine center. Bi(<i>N</i>)-HVIs display favorable safety profiles, improved solubility, and comparable to superior oxidative reactivity relative to common I(V) reagents. The highly modular synthesis and <i>in situ</i> generation of Bi(<i>N</i>)-HVIs provides a novel and convenient screening platform for I(V) reagent and reaction development. Hypervalent molecule ; Chemistry ; Reagent ; Reactivity (psychology) ; Denticity ; Solubility ; Combinatorial chemistry ; Thermal stability ; Organic chemistry ; Iodine ; Metal Oxidative Organic Chemistry Reactions ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Manuel Kleiner | Angela Kouris | Marlene Jensen | Grace D’Angelo | Yihua Liu | Abigail Korenek | Nikola Tolić | Timo Sachsenberg | Janine McCalder | Mary Lipton | Marc Strous
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-03-30)
Field: Chemistry — Spectroscopy

Ultra-sensitive isotope probing to quantify activity and substrate assimilation in microbiomes Abstract Stable isotope probing (SIP) approaches are a critical tool in microbiome research to determine associations between species and substrates. The application of these approaches ranges from studying microbial communities important for global biogeochemical cycling to host-microbiota interactions in the intestinal tract. Current SIP approaches, such as DNA-SIP or nanoSIMS, are limited in terms of sensitivity, resolution or throughput. Here we present an ultra-sensitive, high-throughput protein-based stable isotope probing approach (Protein-SIP), which cuts cost for labeled substrates by ∼90% as compared to other SIP and Protein-SIP approaches and thus enables isotope labeling experiments on much larger scales and with higher replication. It allows for the determination of isotope incorporation into microbiome members with species level resolution using standard metaproteomics LC-MS/MS measurements. The analysis has been implemented as an open-source application ( https://sourceforge.net/projects/calis-p/ ). We demonstrate sensitivity, precision and accuracy using bacterial cultures and mock communities with different labeling schemes. Furthermore, we benchmark our approach against two existing Protein-SIP approaches and show that in the low labeling range used our approach is the most sensitive and accurate. Finally, we measure translational activity using 18O heavy water labeling in a 63-species community derived from human fecal samples grown on media simulating two different diets. Activity could be quantified on average for 27 species per sample, with 9 species showing significantly higher activity on a high protein diet, as compared to a high fiber diet. Surprisingly, among the species with increased activity on high protein were several Bacteroides species known as fiber consumers. Apparently, protein supply is a critical consideration when assessing growth of intestinal microbes on fiber, including fiber based prebiotics. In summary, we demonstrate that our Protein-SIP approach allows for the ultra-sensitive (0.01% to 10% label) detection of stable isotopes of elements found in proteins, using standard metaproteomics data. Stable-isotope probing ; Metaproteomics ; Microbiome ; Isotope ; Isotopic labeling ; Biology ; Biogeochemical cycle ; Stable isotope ratio ; Metagenomics ; Computational biology ; Chemistry ; Bioinformatics ; Bacteria ; Biochemistry ; Genetics ; Ecology ; Gene Advanced Proteomics Techniques and Applications ; Microbial Community Ecology and Physiology ; Gut microbiota and health
Authors: Maxim A. Panafidin | Andrey V. Bukhtiyarov | Igor P. Prosvirin | I.A. Chetyrin | Alexander Klyushin | Axel Knop‐Gericke | Н. С. Смирнова | П. В. Марков | Igor S. Mashkovsky | Yan V. Zubavichus | A. Yu. Stakheev | V. I. Bukhtiyarov
Source: Applied Surface Science (article, 2021-09-27)
Field: Materials Science — Materials Chemistry

A mild post-synthesis oxidative treatment of Pd-In/HOPG bimetallic catalysts as a tool of their surface structure fine tuning Indium ; Bimetallic strip ; Oxide ; X-ray photoelectron spectroscopy ; Intermetallic ; Materials science ; Catalysis ; Chemical engineering ; Hydroxide ; Graphene ; Metal ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: Ryung Il Kim | Geonchang Lee | Jung‐Hyun Lee | Ji Jong Park | Albert S. Lee | Seung Sang Hwang
Source: ACS Applied Polymer Materials (article, 2021-08-18)
Field: Materials Science — Biomaterials

Structure–Property Relationships of 3D-Printable Chain-Extended Block Copolymers with Tunable Elasticity and Biodegradability Elastomeric bioscaffolds with tunable elasticity and biodegradability were synthesized via ring opening polymerization of polycaprolactone (PCL) and polylactide (PLA) with a bifunctional polyethylene glycol macroinitiator, followed by chain extension with diisocyanate to form urethane linkages. Through fine tuning of the macroinitiator and PCL/PLA weight fraction and molecular weight, a data set of elastomeric bioscaffolds gives structure–property insights into their thermal, mechanical, and biodegradability properties as they relate to triblock copolymer composition and mechanical weight. These materials were targeted to be 3D-printed by commercial devices, and their unique rheological properties enable impeccable multiscale microstructure formation. Simplicity in synthesis and fabrication as well as tunable biodegradability (1 day to 2 months) and elasticity (modulus 32–94 MPa) suggest the vast wide-ranging utility and prospective application in bioscaffolds for future therapeutic treatments. Materials science ; Polycaprolactone ; Copolymer ; Biodegradation ; Elastomer ; Polyethylene glycol ; Rheology ; Bifunctional ; Composite material ; Polymer chemistry ; Chemical engineering ; Polymer ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Bone Tissue Engineering Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Yulia A. Verchozina | Andrey G. Lvov
Source: Journal of Organometallic Chemistry (article, 2021-10-29)
Field: Materials Science — Materials Chemistry

Effect of incorporation of silole and phosphole heterocycles into photoswitchable diarylethenes Phosphole ; Diarylethene ; Chemistry ; Photochromism ; Molecule ; Nanotechnology ; Aromaticity ; Combinatorial chemistry ; Photochemistry ; Computational chemistry ; Organic chemistry ; Materials science Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Zhijie Chen | Karam B. Idrees | Suchetha Shetty | Haomiao Xie | Megan C. Wasson | Wei Gong | Xuan Zhang | Bassam Alameddine | Omar K. Farha
Source: Crystal Growth & Design (article, 2021-11-18)
Field: Chemistry — Inorganic Chemistry

Regulation of Catenation in Metal–Organic Frameworks with Tunable Clathrochelate-Based Building Blocks Inherent pore structures and pore environment of metal–organic frameworks (MOFs) have a significant impact on the macroscopic functionalities. In this regard, it is valuable to explore the regulation of catenation and then tune the pore structures and pore environment, optimally at the molecular level. Here we report regulating the catenation of Zn-MOFs based on the primitive cubic (pcu) net, isoreticular to MOF-5, via fine-tuning the clathrochelate-based ditopic building blocks. The use of clathrochelate-based carboxylate ligands with bulky cores of n-butyl groups led to the synthesis of a Zn-MOF with the pcu net, while clathrochelate linkers with relatively fewer bulky cores give a twofold interpenetrated Zn-MOF structure under similar conditions. Catenation ; Metal-organic framework ; Chemistry ; Nanotechnology ; Topology (electrical circuits) ; Materials science ; Organic chemistry ; Engineering ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Covalent Organic Framework Applications
Authors: Jonathan Ogle | Daniel Powell | Detlef‐M. Smilgies | Dennis Nordlund | Luisa Whittaker‐Brooks
Source: ACS Applied Polymer Materials (article, 2021-05-11)
Field: Materials Science — Polymers and Plastics

Promoting Bandlike Transport in Well-Defined and Highly Conducting Polymer Thin Films upon Controlling Dopant Oxidation Levels and Polaron Effects To close the technological gap between laboratory-based conducting polymers and commercially available inorganic semiconductors, it is imperative to develop synthesis approaches that allow for the fabrication of morphology-controlled polymers where charge carriers can be readily fine-tuned. Herein, our studies provide a detailed investigation of the polymerization protocols needed to afford the fabrication of well-defined and highly ordered polymer thin films. Using poly(3,4-ethylenedioxythiophene) (PEDOT) as a case study, we demonstrate strong correlations between the polymerization protocols and counterion dopants in driving the observed changes in crystallinity and π-stacking ordering of fabricated thin films. Upon the fabrication of thin films with controlled morphologies, we can provide an in-depth characterization of the thermoelectric properties (i.e., electrical conductivity, Seebeck coefficient, and power factor) of doped PEDOT chains as a function of counterion dopants and oxidation levels. Given the high power factors, we fit the thermoelectric characteristics of our samples to determine the charge transport mechanism in PEDOT thin films as a function of polymerization protocols and counterion dopants. On the basis of the fits, we report record-breaking transport function values which are indicative of bandlike transport in PEDOT thin films. As such, these high transport function values may point to the fabrication of well-defined and highly conducting polymers that can achieve thermoelectric figure of merit values above 0.6 at room temperature. Dopant ; Seebeck coefficient ; Materials science ; PEDOT:PSS ; Thin film ; Thermoelectric effect ; Counterion ; Fabrication ; Doping ; Polymerization ; Conductive polymer ; Charge carrier ; Nanotechnology ; Polymer ; Poly(3,4-ethylenedioxythiophene) ; Chemical engineering ; Optoelectronics ; Organic chemistry ; Composite material ; Thermal conductivity ; Chemistry ; Ion Conducting polymers and applications ; Advanced Thermoelectric Materials and Devices ; Organic Electronics and Photovoltaics
Authors: Parveen Kumar Deralia | Aline Maire du Poset | Anja Lund | Anette Larsson | Anna Ström | Gunnar Westman
Source: ACS Applied Bio Materials (article, 2021-02-26)
Field: Materials Science — Biomaterials

Oxidation Level and Glycidyl Ether Structure Determine Thermal Processability and Thermomechanical Properties of Arabinoxylan-Derived Thermoplastics Developing flexible, stretchable, and thermally processable materials for packaging and stretchable electronic applications from polysaccharide-based polymers contributes to the smooth transition of the fossil-based economy to the circular bioeconomy. We present arabinoxylan (AX)-based thermoplastics obtained by ring-opening oxidation and subsequent reduction (dA-AX) combined with hydrophobization with three different glycidyl ethers [<i>n</i>-butyl (BuGE), isopropyl (<i>i</i>PrGE), and 2-ethyl hexyl (EtHGE) glycidyl ether]. We also investigate the relationship between structural composition, thermal processing, and thermomechanical properties. BuGE- and <i>i</i>PrGE-etherified dA-AXs showed glass-transition temperatures (<i>T</i><sub>g</sub>) far below their degradation temperatures and gave thermoplastic materials when compression-molded at 140 °C. The BuGE (3 mol)-etherified dA-AX films at 19 and 31% oxidation levels show 244% (±42) and 267% (±72) elongation, respectively. In contrast, <i>i</i>PrGE-dA-AX samples with shorter and branched terminals in the side chains had a maximum of 60% (±19) elongation. No studies have reported such superior elongation of AX thermoplastic films and its relationship with molar substitution and <i>T</i><sub>g</sub>. These findings have implications on the strategic development of chemical modification routes using commercial polymer processing technologies and on fine-tuning structures and properties when specific polysaccharide-based polymers are used to engineer bio-based products for film, packaging, and substrates for stretchable electronic applications. Glass transition ; Materials science ; Thermoplastic ; Compression molding ; Polymer ; Elongation ; Composite material ; Thermal stability ; Ether ; Polymer chemistry ; Chemical engineering ; Organic chemistry ; Ultimate tensile strength ; Chemistry biodegradable polymer synthesis and properties ; Advanced Sensor and Energy Harvesting Materials ; Nanocomposite Films for Food Packaging
Authors: S. Al-Akwaa | D. Carter | F. Handan Tezel | Boguslaw Kruczek
Source: Journal of Membrane Science (article, 2021-03-19)
Field: Chemistry — Inorganic Chemistry

Characterization of defect-containing zeolite membranes by single gas permeation experiments before and after calcination Zeolite ; Membrane ; Knudsen diffusion ; Calcination ; Permeation ; Adsorption ; Thermal diffusivity ; Chemical engineering ; Diffusion ; Gas separation ; Materials science ; Porosity ; Knudsen number ; Chemistry ; Physical chemistry ; Thermodynamics ; Organic chemistry ; Catalysis ; Composite material Zeolite Catalysis and Synthesis ; Membrane Separation and Gas Transport ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Mohsen Mirzakhani | Homayoun Nozary | Soroush Naseri | Céline Besnard | Laure Guénée | Claude Piguet
Source: Inorganic Chemistry (article, 2021-10-02)
Field: Materials Science — Materials Chemistry

Bottom-Up Approach for the Rational Loading of Linear Oligomers and Polymers with Lanthanides The adducts between luminescent lanthanide tris(β-diketonate)s and diimine or triimine ligands have been explored exhaustively for their exceptional photophysical properties. Their formation, stability, and structures in solution, together with the design of extended metallopolymers exploiting these building blocks, remain, however, elusive. The systematic peripheral substitution of tridentate 2,6-bis(benzimidazol-2-yl)pyridine binding units (<b>L<i>k</i></b> = <b>L1</b>-<b>L5</b>), taken as building blocks for linear oligomers and polymers, allows a fine-tuning of their affinity toward neutral [Ln(hfa)<sub>3</sub>] (hfa = hexafluoroacetylacetonate) lanthanide containers in the [<b>L<i>k</i></b>Ln(hfa)<sub>3</sub>] adducts. Two trends emerge with (i) an unusual pronounced thermodynamic selectivity for midrange lanthanides (Ln = Eu) and (ii) an intriguing influence of remote peripheral substitutions of the benzimidazole rings on the affinity of the tridentate unit for [Ln(hfa)<sub>3</sub>]. These trends are amplified upon the connection of several tridentate binding units via their benzimidazole rings to give linear segmental dimers (<b>L6</b>) and trimers (<b>L7</b>), which are considered as models for programming linear Wolf-Type II metallopollymers. Modulation of the affinity between the terminal and central binding units in the linear multitridentate ligands deciphers the global decrease of metal-ligand binding strengths with an increase in the length of the receptors (monomer → dimer → trimer → polymer). Application of the site binding model shed light onto the origin of the variation of the thermodynamic affinities: a prerequisite for the programmed loading of a polymer backbone with luminescent lanthanide β-diketonates. Analysis of the crystal structures for these adducts reveals delicate correlations between the chemical bond lengths measured in the solid state (or bond valence parameters) and the metal-ligand affinities operating in solution. Chemistry ; Lanthanide ; Ligand (biochemistry) ; Diimine ; Luminescence ; Trimer ; Monomer ; Benzimidazole ; Dimer ; Pyridine ; Adduct ; Polymer ; Crystallography ; Stereochemistry ; Organic chemistry ; Receptor ; Materials science Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Polyoxometalates: Synthesis and Applications
Authors: Wenzhao Fu | Qianhong Wang | Wenyao Chen | Gang Qian | Jing Zhang | De Chen | Weikang Yuan | Xinggui Zhou | Xuezhi Duan
Source: Chemical Engineering Science (article, 2021-02-09)
Field: Materials Science — Materials Chemistry

Engineering Ru atomic structures toward enhanced kinetics of hydrogen generation Ammonia borane ; Bimetallic strip ; Catalysis ; Chemistry ; Hydrogen production ; Hydrogen ; Ruthenium ; Hydrogen storage ; Activation energy ; Leaching (pedology) ; Steric effects ; Inorganic chemistry ; Kinetics ; Physical chemistry ; Stereochemistry ; Organic chemistry Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Qianqian Shi | Runfang Fu | Debabrata Sikdar | Tharaka Perera | Anthony S. R. Chesman | Zi‐Jun Yong | Lu Yan | Yiyi Liu | Zhirui Guo | Shu Gong | Malin Premaratne | Wenlong Cheng
Source: The Journal of Physical Chemistry C (article, 2021-12-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Two-Dimensional Nanoassemblies from Plasmonic Matryoshka Nanoframes Two-dimensional (2D) plasmonic nanoassemblies are programmable ultrathin materials that one can, in principle, adjust the size and shape of their constituent building blocks to fine-tune collective optical, electrical, and mechanical properties. Here, we report a new 2D nanoassembly from structurally complex plasmonic building blocks, namely, matryoshka-like gold (Au) nanoframes. Using a seed-mediated alternating deposition of Au and silver (Ag) elements in conjunction with a selective etching process, we obtain monodisperse matryoshka-like Au nanoframes with a nesting number (Nn) of up to 5. A cubic nanoframe displays dominant intraplasmonic coupling attributed to bonding and antibonding dipolar modes, which shift to blue and red, respectively, with an increased Nn. Combined with polystyrene (PS) ligand exchange and drying-mediated self-assembly, the approach mentioned above can be used to produce 2D plasmonic matryoshka nanoassemblies. Both experimental and simulation results demonstrate the presence of intra- and inter-ridge plasmonic coupling in the nanoassemblies. The 5-nested nanomatryoshka assemblies exhibit a Raman enhancement 14-fold greater than those with 1-nested cubic nanomatryoshka, demonstrating the dominant intraridge hot spot effects. Taking advantage of interparticle distance-dependent optical transparency of 2D matryoshka nanoframe assemblies, we further demonstrate temperature-enabled encryption/decryption using thermoresponsive polymers. Plasmon ; Nanotechnology ; Materials science ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Zhihua Tian | Fushuo Wu | Peiying Hu | Jianxiang Ding | Yan Zhang | Peigen Zhang | ZhengMing Sun
Source: Journal of Alloys and Compounds (article, 2021-10-22)
Field: Materials Science — Materials Chemistry

Synthesis of Ti3(SnxAl1−x)C2 solid solutions over the whole composition range Solid solution ; Intermetallic ; Composition (language) ; Materials science ; High-resolution transmission electron microscopy ; Sintering ; Chemical engineering ; Crystallography ; Chemistry ; Nanotechnology ; Metallurgy ; Transmission electron microscopy ; Alloy MXene and MAX Phase Materials ; Aluminum Alloys Composites Properties ; Graphene and Nanomaterials Applications
Authors: Wenhui Wang | Ivan Erofeev | Proloy Nandi | Hongwei Yan | Utkur Mirsaidov
Source: Advanced Functional Materials (article, 2021-02-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evolution of Anisotropic Arrow Nanostructures during Controlled Overgrowth Abstract Anisotropic metal nanoparticles (NPs), such as high‐aspect‐ratio Au nanorods (NRs), play an important role for applications in photocatalysis, sensing, and drug delivery because of their adjustable plasmon resonances. Their performance for these applications can be further improved by fine‐tuning their morphologies. Achieving desired NP architectures requires insight into their formation mechanisms. Here, liquid‐phase transmission electron microscopy is used to directly follow the overgrowth of Au NR seeds into nanoarrows (NAs) with fourfold symmetric wings along the sides. Adding thiol molecules like L‐cysteine to the growth solution can lead to the formation of NAs with periodic prismatic teeth instead of the straight side wings. These observations suggest that this transition is controlled by binding of L‐cysteine to the NR surface, which in turn, slows down the metal deposition rate, switching the overgrowth from the kinetically to thermodynamically controlled process. Furthermore, simulations demonstrate that these prismatic teeth enhance the NPs’ plasmonic properties. The study describes how thiol additives control the morphological evolution of metal NPs, which is important for the fabrication of NPs with tailored shapes for a broad range of applications. Materials science ; Nanorod ; Nanotechnology ; Plasmon ; Nanostructure ; Nanoparticle ; Transmission electron microscopy ; Fabrication ; Photocatalysis ; Anisotropy ; Metal ; Optoelectronics ; Optics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties ; Copper-based nanomaterials and applications