jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rana Sanii | Ewa Patyk‐Kaźmierczak | Carol Hua | Shaza Darwish | Tony Pham | Katherine A. Forrest | Brian Space | Michael J. Zaworotko
Source: Crystal Growth & Design (article, 2021-07-30)
Field: Chemistry — Physical and Theoretical Chemistry

Toward an Understanding of the Propensity for Crystalline Hydrate Formation by Molecular Compounds. Part 2 The propensity of molecular organic compounds to form\nstoichiometric or nonstoichiometric crystalline hydrates remains a challenging\naspect of crystal engineering and is of practical relevance to fields such as\npharmaceutical science. In this work, we address the propensity for hydrate\nformation of a library of eight compounds comprised of 5- and 6-membered N-heterocyclic aromatics classified into three subgroups: linear dipyridyls, substituted\nSchiff bases, and tripodal molecules. Each molecular compound studied possesses\nstrong hydrogen bond acceptors and is devoid of strong hydrogen bond donors.\nFour methods were used to screen for hydrate propensity using the anhydrate\nforms of the molecular compounds in our library: water slurry under ambient\nconditions, exposure to humidity, aqueous solvent drop grinding (SDG), and\ndynamic water vapor sorption (DVS). In addition, crystallization from mixed\nsolvents was studied. Water slurry, aqueous SDG, and exposure to humidity were found to be the most effective methods for hydrate\nscreening. Our study also involved a structural analysis using the Cambridge Structural Database, electrostatic potential (ESP) maps,\nfull interaction maps (FIMs), and crystal packing motifs. The hydrate propensity of each compound studied was compared to a\ncompound of the same type known to form a hydrate through a previous study of ours. Out of the eight newly studied compounds\n(herein numbered 4−11), three Schiff bases were observed to form hydrates. Three crystal structures (two hydrates and one\nanhydrate) were determined. Compound 6 crystallized as an isolated site hydrate in the monoclinic space group P21/a, while 7 and\n10 crystallized in the monoclinic space group P21/c as a channel tetrahydrate and an anhydrate, respectively. Whereas we did not\nfind any direct correlation between the number of H−bond acceptors and either hydrate propensity or the stoichiometry of the\nresulting hydrates, analysis of FIMs suggested that hydrates tend to form when the corresponding anhydrate structure does not\nfacilitate intermolecular interactions. Hydrate ; Monoclinic crystal system ; Crystal engineering ; Chemistry ; Crystallization ; Aqueous solution ; Hydrogen bond ; Solvent ; Crystallography ; Stoichiometry ; Molecule ; Clathrate hydrate ; Crystal structure ; Polymorphism (computer science) ; Crystal (programming language) ; Inorganic chemistry ; Organic chemistry Crystallography and molecular interactions ; Methane Hydrates and Related Phenomena ; Crystallization and Solubility Studies
Authors: Binuraj R. K. Menon
Source: Nature Chemistry (article, 2021-01-29)
Field: Chemistry — Physical and Theoretical Chemistry

The missing colours of chemistry Racism ; Cynicism ; Chemistry ; Skepticism ; Action (physics) ; White (mutation) ; Inequality ; Call to action ; Epistemology ; Sociology ; Gender studies ; Law ; Political science ; Politics ; Biochemistry Various Chemistry Research Topics ; Career Development and Diversity ; Chemistry and Chemical Engineering
Authors: Luisana Di Cristo | Agnes G. Oomen | Susan Dekkers | Colin J. Moore | Walter Rocchia | Fiona Murphy | Helinor J. Johnston | Gemma Janer | Andrea Haase | Vicki Stone | Stefania Sabella
Source: Nanomaterials (article, 2021-10-07)
Field: Materials Science — Materials Chemistry

Grouping Hypotheses and an Integrated Approach to Testing and Assessment of Nanomaterials Following Oral Ingestion The risk assessment of ingested nanomaterials (NMs) is an important issue. Here we present nine integrated approaches to testing and assessment (IATAs) to group ingested NMs following predefined hypotheses. The IATAs are structured as decision trees and tiered testing strategies for each decision node to support a grouping decision. Implications (e.g., regulatory or precautionary) per group are indicated. IATAs integrate information on durability and biopersistence (dissolution kinetics) to specific hazard endpoints, e.g., inflammation and genotoxicity, which are possibly indicative of toxicity. Based on IATAs, groups of similar nanoforms (NFs) of a NM can be formed, such as very slow dissolving, highly biopersistent and systemically toxic NFs. Reference NMs (ZnO, SiO<sub>2</sub> and TiO<sub>2</sub>) along with related NFs are applied as case studies to testing the oral IATAs. Results based on the Tier 1 level suggest a hierarchy of biodurability and biopersistence of TiO<sub>2</sub> > SiO<sub>2</sub> > ZnO, and are confirmed by in vivo data (Tier 3 level). Interestingly, our analysis suggests that TiO<sub>2</sub> and SiO<sub>2</sub> NFs are able to induce both local and systemic toxicity along with microbiota dysbiosis and can be grouped according to the tested fate and hazard descriptors. This supports that the decision nodes of the oral IATAs are suitable for classification and assessment of the toxicity of NFs. Risk assessment ; Hazard analysis ; Hazard ; Nanomaterials ; Toxicity ; Chemistry ; Toxicology ; Computer science ; Computational biology ; Environmental chemistry ; Nanotechnology ; Materials science ; Biology ; Engineering ; Reliability engineering Nanoparticles: synthesis and applications ; Heavy Metal Exposure and Toxicity ; Electrochemical Analysis and Applications
Authors: Simon J. S. Cameron | Álvaro Perdones-Montero | Lieven Van Meulebroek | Adam Burke | Kate Alexander-Hardiman | Dániel Simon | Richard Schaffer | Júlia Balog | Tamás Karancsi | Tony Rickards | Monica Rebec | Sara Stead | Lynn Vanhaecke | Zoltán Takáts
Source: Journal of the American Society for Mass Spectrometry (article, 2021-05-13)
Field: Chemistry — Spectroscopy

Sample Preparation Free Mass Spectrometry Using Laser-Assisted Rapid Evaporative Ionization Mass Spectrometry: Applications to Microbiology, Metabolic Biofluid Phenotyping, and Food Authenticity Mass spectrometry has established itself as a powerful tool in the chemical, biological, medical, environmental, and agricultural fields. However, experimental approaches and potential application areas have been limited by a traditional reliance on sample preparation, extraction, and chromatographic separation. Ambient ionization mass spectrometry methods have addressed this challenge but are still somewhat restricted in requirements for sample manipulation to make it suitable for analysis. These limitations are particularly restrictive in view of the move toward high-throughput and automated analytical workflows. To address this, we present what we consider to be the first automated sample-preparation-free mass spectrometry platform utilizing a carbon dioxide (CO<sub>2</sub>) laser for sample thermal desorption linked to the rapid evaporative ionization mass spectrometry (LA-REIMS) methodology. We show that the pulsatile operation of the CO<sub>2</sub> laser is the primary factor in achieving high signal-to-noise ratios. We further show that the LA-REIMS automated platform is suited to the analysis of three diverse biological materials within different application areas. First, clinical microbiology isolates were classified to species level with an accuracy of 97.2%, the highest accuracy reported in current literature. Second, fecal samples from a type 2 diabetes mellitus cohort were analyzed with LA-REIMS, which allowed tentative identification of biomarkers which are potentially associated with disease pathogenesis and a disease classification accuracy of 94%. Finally, we showed the ability of the LA-REIMS system to detect instances of adulteration of cooking oil and determine the geographical area of production of three protected olive oil products with 100% classification accuracy. Mass spectrometry ; Chemistry ; Sample preparation ; Chromatography ; Sample (material) ; Ambient ionization ; Analytical Chemistry (journal) ; Ionization ; Chemical ionization Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Analytical Chemistry and Chromatography
Authors: Tianyi Cao | Xiao‐Lei Shi | Jin Zou | Zhi‐Gang Chen
Source: Microstructures (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Advances in conducting polymer-based thermoelectric materials and devices Conducting polymer-based thermoelectric materials are considered the most promising candidates for applying to wearable thermoelectric devices because of their high electrical conductivities, flexibility, stability, and low-toxicity features. Therefore, a timely review is needed to comprehensively overview their most recent progress in the last few years, considering the rapid development of thermoelectric conducting polymers. In this work, we carefully summarize recent advances in thermoelectric conducting polymers from aspects of their mechanisms, synthesis, micro/nanostructures, mechanical/thermoelectric properties, and related functional devices. A few state-of-theart thermoelectric conducting polymers, including poly(3,4-ethylenedioxythiophene)poly(styrenesulfonate), poly(3-hexylthiophene), polyaniline, and polypyrrole, are highlighted in detail. In the end, we point out the challenges, controversies, and outlooks of conducting polymers for future thermoelectric applications. Materials science ; Microstructure ; Nanotechnology ; Nanomaterials ; Ceramic ; Polymer ; Thermoelectric materials ; Thermoelectric effect ; Engineering physics ; Composite material ; Engineering ; Physics ; Thermal conductivity Advanced Thermoelectric Materials and Devices
Authors: La Li | Chuqiao Hu | Weijia Liu | Guozhen Shen
Source: Micromachines (review, 2021-10-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Progress and Perspectives in Designing Flexible Microsupercapacitors Miniaturized flexible microsupercapacitors (MSCs) that can be integrated into self-powered sensing systems, detecting networks, and implantable devices have shown great potential to perfect the stand-alone functional units owing to the robust security, continuously improved energy density, inherence high power density, and long service life. This review summarizes the recent progress made in the development of flexible MSCs and their application in integrated wearable electronics. To meet requirements for the scalable fabrication, minimization design, and easy integration of the flexible MSC, the typical assembled technologies consist of ink printing, photolithography, screen printing, laser etching, etc., are provided. Then the guidelines regarding the electrochemical performance improvement of the flexible MSC by materials design, devices construction, and electrolyte optimization are considered. The integrated prototypes of flexible MSC-powered systems, such as self-driven photodetection systems, wearable sweat monitoring units are also discussed. Finally, the future challenges and perspectives of flexible MSC are envisioned. Wearable technology ; Wearable computer ; Electronics ; Nanotechnology ; Photolithography ; Scalability ; Computer science ; Systems engineering ; Engineering ; Materials science ; Embedded system ; Electrical engineering Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; MXene and MAX Phase Materials
Authors: Julien Massue | Denis Jacquemin | Gilles Ulrich
Source: Organics (article, 2021-10-12)
Field: Materials Science — Materials Chemistry

Boranils: Versatile Multifunctional Organic Fluorophores for Innovative Applications Multifunctional stimuli-responsive fluorophores showing bright environment-sensitive emissions have fueled intense research due to their innovative applications in the fields of biotechnologies, optoelectronics, and materials. A strong structural diversity is observed among molecular materials, which has been enriched over the years with a growing responsiveness to stimuli. Boron dipyrromethene (BODIPY) dyes have long been the flagship of emissive boron complexes due to their outstanding properties until a decade ago when analogues based on N^O, N^N, or N^C π-conjugated chelates emerged. The finality of developing borate dyes was to compensate for BODIPYs’ lack of solid-state fluorescence and small Stokes shifts while keeping their excellent optical properties in solution. Among them, the borate complexes based on a salicylaldimine ligand, called by the acronym boranils appear as the most promising, owing to their facile synthesis and dual-state emission properties. Boranil dyes have proven to be good alternatives to BODIPY dyes and have been applied in applications such as bioimaging, bioconjugation, and detection of biosubstrates. Meanwhile, ab initio calculations have rationalized experimental results and provided insightful feedback for future designs. This review article aims at providing a concise yet representative overview of the chemistry around the boranil core with the subsequent applications. BODIPY ; Nanotechnology ; Bioconjugation ; Boron ; Fluorescence ; Conjugated system ; Materials science ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Polymer ; Physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Zongsu Han | Jiangnan Li | Wanpeng Lu | Kunyu Wang | Yinlin Chen | Xiaoping Zhang | Longfei Lin | Xue Han | Simon J. Teat | Mark D. Frogley | Sihai Yang⧫ | Wei Shi | Peng Cheng
Source: Angewandte Chemie International Edition (article, 2021-11-29)
Field: Chemistry — Inorganic Chemistry

A {Ni<sub>12</sub>}‐Wheel‐Based Metal–Organic Framework for Coordinative Binding of Sulphur Dioxide and Nitrogen Dioxide Air pollution by SO<sub>2</sub> and NO<sub>2</sub> has caused significant risks on the environment and human health. Understanding the mechanism of active sites within capture materials is of fundamental importance to the development of new clean-up technologies. Here we report the crystallographic observation of reversible coordinative binding of SO<sub>2</sub> and NO<sub>2</sub> on open Ni<sup>II</sup> sites in a metal-organic framework (NKU-100) incorporating unprecedented {Ni<sub>12</sub> }-wheels; each wheel exhibits six open Ni<sup>II</sup> sites on desolvation. Immobilised gas molecules are further stabilised by cooperative host-guest interactions comprised of hydrogen bonds, π⋅⋅⋅π interactions and dipole interactions. At 298 K and 1.0 bar, NKU-100 shows adsorption uptakes of 6.21 and 5.80 mmol g<sup>-1</sup> for SO<sub>2</sub> and NO<sub>2</sub> , respectively. Dynamic breakthrough experiments have confirmed the selective retention of SO<sub>2</sub> and NO<sub>2</sub> at low concentrations under dry conditions. This work will inspire the future design of efficient sorbents for the capture of SO<sub>2</sub> and NO<sub>2</sub> . Nitrogen dioxide ; Adsorption ; Sulfur dioxide ; Sulfur ; Metal ; Chemistry ; Hydrogen bond ; Molecule ; Titanium dioxide ; Human health ; Nitrogen ; Metal-organic framework ; Environmental chemistry ; Inorganic chemistry ; Materials science ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Sulfur Compounds in Biology ; Industrial Gas Emission Control
Authors: Susan E. Henkelis | Stephen Percival | Leo J. Small | David Rademacher | Tina M. Nenoff
Source: Membranes (article, 2021-02-28)
Field: Chemistry — Inorganic Chemistry

Continuous MOF Membrane-Based Sensors via Functionalization of Interdigitated Electrodes Three M-MOF-74 (M = Co, Mg, Ni) metal-organic framework (MOF) thin film membranes have been synthesized through a sensor functionalization method for the direct electrical detection of NO<sub>2</sub>. The two-step surface functionalization procedure on the glass/Pt interdigitated electrodes resulted in a terminal carboxylate group, with both steps confirmed through infrared spectroscopic analysis. This surface functionalization allowed the MOF materials to grow largely in a uniform manner over the surface of the electrode forming a thin film membrane over the Pt sensing electrodes. The growth of each membrane was confirmed through scanning electron microscopy (SEM) and X-ray diffraction analysis. The Ni and Mg MOFs grew as a continuous but non-defect free membrane with overlapping polycrystallites across the glass surface, whereas the Co-MOF-74 grew discontinuously. To demonstrate the use of these MOF membranes as an NO<sub>2</sub> gas sensor, Ni-MOF-74 was chosen as it was consistently fabricated as the best thin and homogenous membrane, as confirmed by SEM. The membrane was exposed to 5 ppm NO<sub>2</sub> and the impedance magnitude was observed to decrease 123× in 4 h, with a larger change in impedance and a faster response than the bulk material. Importantly, the use of these membranes as a sensor for NO<sub>2</sub> does not require them to be defect-free, but solely continuous and overlapping growth. Surface modification ; Membrane ; Materials science ; Electrode ; Scanning electron microscope ; Thin film ; Chemical engineering ; Analytical Chemistry (journal) ; Nanotechnology ; Composite material ; Chemistry ; Chromatography ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Conducting polymers and applications
Authors: Kenta Kato | Tomohiro Seki | Hajime Ito
Source: Inorganic Chemistry (article, 2021-04-22)
Field: Chemistry — Physical and Theoretical Chemistry

(9-Isocyanoanthracene)gold(I) Complexes Exhibiting Two Modes of Crystal Jumps by Different Structure Change Mechanisms The first examples of single crystals exhibiting salient effects by different structure change mechanisms are reported. The crystals of newly prepared aryl(9-isocyanoanthracene)gold(I) complexes jump in response to two different external stimuli: ultraviolet (UV) irradiation and cooling. The photosalient effect is triggered by photodimerization reaction of the anthracene moieties under photoirradiation. By contrast, the thermosalient effect is caused by anisotropic thermal contraction upon cooling without a chemical structure change. By taking advantage of the multiple-jump feature, we also show sequential jumps of crystals by cooling and then UV irradiation for demonstration of the programmed motion of molecular crystals. Chemistry ; Anthracene ; Ultraviolet ; Irradiation ; Anisotropy ; Photochemistry ; Crystal structure ; Structural change ; Jump ; Crystallography ; Thermal motion ; Chemical physics ; Optoelectronics ; Optics ; Thermodynamics Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Rupam Roy | Aasif Khan | Oendrila Chatterjee | Sukomal Bhunia | Apurba Lal Koner
Source: Organic Materials (article, 2021-07-15)
Field: Materials Science — Materials Chemistry

Perylene Monoimide as a Versatile Fluoroprobe: The Past, Present, and Future Perylene dyes have transcended their role as simple colorants and have been reinvigorated as functional dyes. Based on the substitution at the peri-position by six-membered carboxylic imides, the perylene family is principally embellished with perylene diimides (PDIs) and perylene monoimides (PMIs). Perylene dyes are widely acclaimed and adorned on account of their phenomenal thermal, chemical, and photostability juxtaposed with their high absorption coefficient and near-unity fluorescence quantum yield. Although symmetric PDIs have always been in the limelight, their asymmetrical counterpart PMI is already rubbing shoulders, thanks to the consistent efforts of several scientific minds. Recently, there has been an upsurge in engendering PMI-based versatile organic architectures decked with intriguing photophysical properties and pertinent applications. In this review, the synthesis and photophysical features of various PMI-based derivatives along with their relevant applications in the arena of organic photovoltaics, photocatalysis, self-assembly, fluorescence sensing, and bio-imaging are accrued and expounded, hoping to enlighten the less delved but engrossing realm of PMIs. Table of content: 1 Introduction 2 Advantages of PMI over PDI 3 Challenges in Working with PMI and Ways to Overcome 4 Various Aspects of Reactivity of Different Positions 5 Synthesis of the PMI core 6 Synthesis of PMI Derivatives 6.1 Bromination of PMI 6.2 Synthesis of PMI Derivatives using Coupling Reactions 6.2.1 Suzuki Coupling 6.2.2 Sonogashira Coupling 6.2.3 Buchwald–Hartwig Coupling Reaction 6.3 Nucleophilic Substitution Reactions 6.4 Peri-Annulation Reaction 7 Photophysical Properties of PMI 8 Singlet Fission Properties 9 Förster Resonance Energy Transfer with PMI 10 Symmetry Breaking Charge Transfer Properties 11 Panchromatic Light Absorption Properties of PMI 12 Acid/Base Sensitivity of PMI 13 NIR-Absorbing PMI 14 Achieving of Triplet State Using PMI 15 Solid-State Emissive PMI 16 Thermo-Responsive Materials with PMI 17 Photo-Responsive PMI Derivatives 18 Electrochemical Properties of Rylene Derivative 19 Self-Assembling Properties of PMI Derivatives 20 Applications of PMI in Solar Cells 21 PMIs in Bulk Heterojunction Solar Cells 22 PMIs in Dye-Sensitized Solar Cells 23 PMI as a Fluorescent Reporter 23.1 Application of PMI Derivatives for Bio-Imaging 23.2 Hydrophilic PMIs for Bio-Imaging 23.3 Aggregated PMI as NIR-Emissive Fluoroprobe for Bio-Imaging 24 Photocatalytic Hydrogen Generation using PMI 25 PMI-Based Organocatalysis 26 PMI Derivatives for Single-molecule Spectroscopy 27 Host–Guest Chemistry with PMI 28 Conclusions and Outlook Perylene ; Sonogashira coupling ; Photochemistry ; Chemistry ; Organic chemistry ; Molecule ; Catalysis Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors ; TiO2 Photocatalysis and Solar Cells