jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shobhan Mondal | Ester Maria Di Tommaso | Berit Olofsson
Source: Angewandte Chemie International Edition (article, 2022-12-22)
Field: Chemistry — Organic Chemistry

Transition‐Metal‐Free Difunctionalization of Sulfur Nucleophiles** Efficient protocols for accessing iodo-substituted diaryl and aryl(vinyl) sulfides have been developed using iodonium salts as reactive electrophilic arylation and vinylation reagents. The reactions take place under transition-metal-free conditions, employing odorless and convenient sulfur reagents. A wide variety of functional groups are tolerated in the S-diarylation, enabling the regioselective late-stage application of several heterocycles and drug molecules under mild reaction conditions. A novel S-difunctionalization pathway was discovered using vinyliodonium salts, which proceeds under additive-free reaction conditions and grants excellent stereoselectivity in the synthesis of aryl(vinyl) sulfides. A one-pot strategy combining transition-metal-free diarylation and subsequent reduction provided facile access to electron-rich thioanilines and a direct synthesis of a potential drug candidate derivative. The retained iodo group allows a wide array of further synthetic transformations. Mechanistic insights were elucidated by isolating the key intermediate, and the relevant energy profile was substantiated by DFT calculations. Electrophile ; Reagent ; Chemistry ; Aryl ; Regioselectivity ; Combinatorial chemistry ; Nucleophile ; Transition metal ; Sulfur ; Molecule ; Stereoselectivity ; Reductive elimination ; Reactivity (psychology) ; Organic chemistry ; Catalysis ; Alkyl Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Catalytic C–H Functionalization Methods
Authors: Austine Ofondu Chinomso Iroegbu | Suprakas Sinha Ray
Source: Nanotechnology Reviews (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent developments and future perspectives of biorenewable nanocomposites for advanced applications Abstract Fossil-based resources are finite; thus, materials derivable from these resources are nonsustainable. As no methods for renewing the depleting fossil reserves have been discovered, humanity must seek renewable, sustainable, and efficient alternatives to satisfy its material needs and preserve civilization. Solar energy remains the “capital income” of the global community and is pivotal to meeting the current needs of humankind by using biorenewable resources. Hence, the scientific community should ultimately shift its focus away from the well-established field of fossil-based chemistry to the less examined area of biorenewable chemistry. Although nature-based materials offer enormous opportunities as eco-friendly and renewable resources toward materials sustainability, their application ranges are beset with limitations compared to conventional materials – hence, enhancing their properties for advanced applications toward sustainable development represents a very challenging task. This review discusses the existing techniques for various synergizing approaches developed in the fields of biology, chemistry, materials science, and nanotechnology to overcome the limitations of biorenewable nanocomposites, expand their application range into previously restricted areas, and establish biorenewables as viable alternatives to conventional materials fabricated from fossil-based resources. In addition, we briefly outline various preparation methods for biobased nanocomposites as their limitations and directions for future studies. Sustainability ; Renewable energy ; Nanotechnology ; Fossil fuel ; Renewable resource ; Resource (disambiguation) ; Biochemical engineering ; Computer science ; Engineering ; Ecology ; Materials science ; Biology Supercapacitor Materials and Fabrication ; Graphene and Nanomaterials Applications ; biodegradable polymer synthesis and properties
Authors: Aditya Venkatraman | David L. McDowell | Surya R. Kalidindi
Source: International Journal of Plasticity (article, 2022-03-17)
Field: Materials Science — Materials Chemistry

Bayesian analysis of parametric uncertainties and model form probabilities for two different crystal plasticity models of lamellar grains in α+β Titanium alloys Materials science ; Statistical physics ; Plasticity ; Markov chain Monte Carlo ; Kinetic Monte Carlo ; Parametric statistics ; Monte Carlo method ; Biological system ; Mathematics ; Statistics ; Physics Titanium Alloys Microstructure and Properties ; Orthopaedic implants and arthroplasty ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Michelle L. Kovarik | Betty C. Galarreta | Peter J. Mahon | Daniel A. McCurry | Aren E. Gerdon | Steven M. Collier | Marjorie E. Squires
Source: Journal of Chemical Education (article, 2022-05-10)
Field: Chemistry — Physical and Theoretical Chemistry

Survey of the Undergraduate Analytical Chemistry Curriculum This article reports the results of a curriculum survey of 322 analytical chemistry instructors (92% U.S.-based) conducted during Spring 2021. This snapshot of current course formats, topics, and pedagogical methods will be useful to both seasoned and novice teachers of analytical chemistry. The majority of respondents reported that their major requires two analytical chemistry courses, and 97% of respondents reported that at least one analytical course is required. Over 80% reported a required analytical lab course. The topic rated most important was standardization and calibration methods, followed by UV–vis absorbance spectroscopy, data handling, HPLC, GC, statistical analysis, general chromatographic theory, sources and types of error, mass spectrometry, and acid–base theory/equilibria/buffers. In general, topics that were rated as important were likely to be taught in required courses and addressed in hands-on laboratories. Over 80% of instructors reported the use of at least one evidence-based active learning strategy. In response to open-ended questions, instructors shared their strategies for student career preparation, project-based learning, and inclusive teaching, with these responses summarized using thematic analysis. Responses from 117 instructors give a snapshot of current efforts to promote diversity, equity, and inclusion, including cultivation of an inclusive environment, implementation of active learning, and examples of diverse scientists and culturally relevant examples. Respondents also reported the biggest challenge to their teaching, which was most frequently associated with obtaining and maintaining instrumentation. The results of this survey will help inform curricular updates in individual courses and programs and may inspire larger community-wide efforts to improve undergraduate analytical instruction. Curriculum ; Inclusion (mineral) ; Mathematics education ; Grading (engineering) ; Thematic analysis ; Standardization ; Chemistry ; Computer science ; Medical education ; Psychology ; Pedagogy ; Engineering ; Medicine ; Qualitative research ; Sociology Various Chemistry Research Topics ; Innovative Teaching Methods ; Science Education and Pedagogy
Authors: Hongtao Xu | Yan Wang | Hewei Dong | Yiyuan Zhang | Yuang Gu | Shuning Zhang | Meng Yu | Jie Li | Xiao Jie Shi | Qun Ji | Lili Liu | Peixiang Ma | Fei Ma | Guang Yang | Wei Hou
Source: Angewandte Chemie International Edition (article, 2022-05-17)
Field: Chemistry — Organic Chemistry

Selenylation Chemistry Suitable for On‐Plate Parallel and On‐DNA Library Synthesis Enabling High‐Throughput Medicinal Chemistry Click chemistry is a concept wherein modular synthesis is used for rapid functional discovery. To this end, continuous discovery of clickable chemical transformations is the pillar to support the development of this field. This report details the development of a clickable C3-H selenylation of indole that is suitable for on-plate parallel and DNA-encoded library (SeDEL) synthesis via bioinspired LUMO activation strategy. This reaction is modular, robust and highly site-selective, and it features a simple and mild reaction system (catalyzed by nonmetallic B(C<sub>6</sub> F<sub>5</sub> )<sub>3</sub> at room temperature), high yields and excellent functional group compatibility. Using this method, a library of 1350 indole-selenides was parallel synthesized in an efficient and practical manner, enabling the rapid identification of 3 ai as a promising compound with nanomolar antiproliferative activity in cancer cells via in situ phenotypic screening. These results indicate the great potential of this new clickable selenylation reaction in high-throughput medicinal chemistry and chemical biology. Modular design ; Pillar ; Chemistry ; Combinatorial chemistry ; Indole test ; Drug discovery ; Nanotechnology ; Computer science ; Materials science ; Organic chemistry ; Biochemistry Click Chemistry and Applications ; Sulfur-Based Synthesis Techniques ; Advanced biosensing and bioanalysis techniques
Authors: Shuyi Peng | Ye Sun | Chunming Ma | Gaigai Duan | Zhenzhong Liu | Chunxin Ma
Source: e-Polymers (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Recent advances in dynamic covalent bond-based shape memory polymers Abstract Dynamic covalent bond-based shape memory polymers (DCB-SMPs) are one of most important SMPs which have a wide potential application prospect. Different from common strong covalent bonds, DCBs own relatively weak bonding energy, similarly to the supramolecular interactions of noncovalent bonds, and can dynamically combine and dissociate these bonds. DCB-SMP solids, which can be designed to respond for different stimuli, can provide excellent self-healing, good reprocessability, and high mechanical performance, because DCBs can obtain dynamic cross-linking without sacrificing ultrahigh fixing rates. Furthermore, besides DCB-SMP solids, DCB-SMP hydrogels with responsiveness to various stimuli also have been developed recently, which have special biocompatible soft/wet states. Particularly, DCB-SMPs can be combined with emerging 3D-printing techniques to design various original shapes and subsequently complex shape recovery. This review has summarized recent research studies about SMPs based on various DCBs including DCB-SMP solids, DCB-SMP hydrogels, and the introduction of new 3D-printing techniques using them. Last but not least, the advantages/disadvantages of different DCB-SMPs have been analyzed via polymeric structures and the future development trends in this field have been predicted. Covalent bond ; Materials science ; Self-healing hydrogels ; Polymer ; Shape-memory polymer ; Supramolecular chemistry ; Nanotechnology ; Composite material ; Computer science ; Molecule ; Polymer chemistry ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Marine Sponges and Natural Products ; Photochromic and Fluorescence Chemistry
Authors: Guido W. M. Vandermeulen | Alice Boarino | Harm‐Anton Klok
Source: Journal of Polymer Science (article, 2022-01-26)
Field: Materials Science — Biomaterials

Biodegradation of <scp>water‐soluble</scp> and <scp>water‐dispersible</scp> polymers for agricultural, consumer, and industrial applications—Challenges and opportunities for sustainable materials solutions Abstract The development of more sustainable material solutions is one of the key challenges today. New materials are subject to an overall risk assessment of which their impact on the environment is an important aspect. The biodegradability of a material may support a positive risk assessment. Water‐soluble and water‐dispersible polymers are widely used in daily life in a very broad range of applications. In anticipation of a further tightening of regulatory requirements and as a consequence of the introduction of sustainability targets in industry, in the next decade or so, industry targets to replace the currently used and predominantly non‐biodegradable high value water‐soluble and water‐dispersible polymers by biodegradable alternatives, wherever sustainably possible. This review provides an overview of the currently used water‐soluble and water‐dispersible polymers in detergent formulations for home care, in water treatment and in crop protection. These polymers have been engineered to near perfect performance at minimum costs. We address the challenges faced when introducing biodegradable alternatives in existing product value chains, and we highlight opportunities to further improve and fine‐tune the biodegradation of these materials. This overview is intended to contribute to the development of novel biodegradable water‐soluble and water‐dispersible polymers, both at academia and industry. Biodegradation ; Sustainability ; Agriculture ; Polymer ; Water soluble ; Biochemical engineering ; Business ; Environmental science ; Engineering ; Chemistry ; Organic chemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Polymer-Based Agricultural Enhancements
Authors: Hui Shao | Sha Luo | Armel Descamps‐Mandine | Kangkang Ge | Zifeng Lin | Pierre‐Louis Taberna | Yury Gogotsi | Patrice Simon
Source: Advanced Science (article, 2022-11-18)
Field: Materials Science — Materials Chemistry

Synthesis of MAX Phase Nanofibers and Nanoflakes and the Resulting MXenes Layered ternary carbides and nitrides, also known as MAX phases, have attracted enormous attention for many applications, especially as precursors to produce 2D metal carbides and nitrides called MXenes. However, it is still challenging to tune and control the shape/morphology of MAX phase particles at the nanoscale, as they are typically manufactured as large grains using ceramic technology. Herein, nanostructured Ti-Al-C MAX phases with fine-tuned morphology of nanofibers and nanoflakes are prepared by using 1D and 2D carbon precursors at a synthesis temperature of 900 °C. The nanostructured MAX phases are used as precursors to produce nanosized multilayered MXenes, with a considerably shorter etching time and a low reaction temperature. These nanosized MXenes exhibit good electrochemical lithium-ion storage properties and a pseudocapacitive electrochemical signature. The obtained Ti<sub>2</sub> CT<sub>x</sub> MXene electrode can deliver delithiation capacity of 300 mAh g<sup>-1</sup> at low rates and 100 mAh g<sup>-1</sup> when the lithiation/delithiation cycle happens within 30 s. Availability of nanoscale MAX phases and MXene nanoflakes with small lateral size may open new opportunities for both classes of materials. MXenes ; MAX phases ; Materials science ; Nitride ; Carbide ; Nanotechnology ; Nanoscopic scale ; Ceramic ; Chemical engineering ; Phase (matter) ; Electrochemistry ; Ternary operation ; Nanofiber ; Electrode ; Composite material ; Layer (electronics) ; Chemistry MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Alexei A. Yakushev | Anton S. Abel | Alexei D. Averin | I. P. Beletskaya | Andrei V. Cheprakov | Ilia S. Ziankou | Laurent Bonneviot | Alla Bessmertnykh‐Lemeune
Source: Coordination Chemistry Reviews (article, 2022-02-08)
Field: Chemistry — Organic Chemistry

Visible-light photocatalysis promoted by solid- and liquid-phase immobilized transition metal complexes in organic synthesis This review summarizes synthetic approaches to reusable photocatalytic systems based on visible light-active transition metal complexes with chelating ligands containing pyridyl residues such as 2,2-bipyridines, 1,10-phenanthrolines, 2,2:6,2-terpyridines and related ligands. The use of these materials in organic synthesis is then discussed focusing on 1) most active systems exhibiting a synergy effect between photophysical properties of immobilized complexes and photoactive solid supports and 2) the possibility of repeated uses of the developed catalytic system. Chemistry ; Reusability ; Photocatalysis ; Transition metal ; Catalysis ; Visible spectrum ; Chelation ; Combinatorial chemistry ; Organic synthesis ; Photochemistry ; Metal ; Nanotechnology ; Inorganic chemistry ; Organic chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Beatrice-Cristina Ivan | Ștefania‐Felicia Bărbuceanu | Camelia Mia Hotnog | Adriana Iuliana Anghel | Robert Ancuceanu | Mirela Mihăilă | Lorelei Irina Braşoveanu | Sergiu Shova | Constantin Drăghici | Octavian Tudorel Olaru | George Mihai Nițulescu | Mihaela Dinu | Florea Dumitraşcu
Source: International Journal of Molecular Sciences (article, 2022-08-09)
Field: Chemistry — Organic Chemistry

New Pyrrole Derivatives as Promising Biological Agents: Design, Synthesis, Characterization, In Silico, and Cytotoxicity Evaluation The current study describes the synthesis, physicochemical characterization and cytotoxicity evaluation of a new series of pyrrole derivatives in order to identify new bioactive molecules. The new pyrroles were obtained by reaction of benzimidazolium bromide derivatives with asymmetrical acetylenes in 1,2-epoxybutane under reflux through the Huisgen [3 + 2] cycloaddition of several ylide intermediates to the corresponding dipolarophiles. The intermediates salts were obtained from corresponding benzimidazole with bromoacetonitrile. The structures of the newly synthesized compounds were confirmed by elemental analysis, spectral techniques (i.e., IR, <sup>1</sup>H-NMR and <sup>13</sup>C-NMR) and single-crystal X-ray analysis. The cytotoxicity of the synthesized compounds was evaluated on plant cells (i.e., <i>Triticum aestivum</i> L.) and animal cells using aquatic crustaceans (i.e., <i>Artemia franciscana</i> Kellogg and <i>Daphnia magna</i> Straus). The potential antitumor activity of several of the pyrrole derivatives was studied by performing in vitro cytotoxicity assays on human adenocarcinoma-derived cell lines (i.e., LoVo (colon), MCF-7 (breast), and SK-OV-3 (ovary)) and normal human umbilical vein endothelial cells (HUVECs). The obtained results of the cytotoxicity assessment indicated that the tested compounds had nontoxic activity on <i>Triticum aestivum</i> L., while on <i>Artemia franciscana</i> Kellogg nauplii, only compounds <b>2c</b> and <b>4c</b> had moderate toxicity. On <i>Daphnia magna</i>, <b>4b</b> and <b>4c</b> showed high toxicity; <b>2a</b>, <b>2b</b>, and <b>2c</b> moderate to high toxicity; only <b>4a</b> and <b>4d</b> were nontoxic. The compound-mediated cytotoxicity assays showed that several pyrrole compounds demonstrated dose- and time-dependent cytotoxic activity against all tested tumor cell lines, the highest antitumor properties being achieved by <b>4a</b> and its homologue <b>4d</b>, especially against LoVo colon cells. Cytotoxicity ; Daphnia magna ; Chemistry ; Pyrrole ; Stereochemistry ; Toxicity ; In vitro ; Biochemistry ; Organic chemistry Synthesis and Characterization of Pyrroles ; Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity
Authors: Nadim El Choufi | Samir Mustapha | Ali Reza Tehrani‐Bagha | Brian P. Grady
Source: Macromolecular Rapid Communications (review, 2022-04-28)
Field: Materials Science — Polymers and Plastics

An Overview of Self‐Healable Polymers and Recent Advances in the Field The search for materials with better performance, longer service life, lower environmental impact, and lower overall cost is at the forefront of polymer science and material engineering. This has led to the development of self-healing polymers with a range of healing mechanisms including capsular-based, vascular, and intrinsic self-healing polymers. The development of self-healable systems has been inspired by the healing of biological systems such as skin wound healing and broken bone reconstruction. The goal of using self-healing polymers in various applications is to extend the service life of polymers without the need for replacement or human intervention especially in restricted access areas such as underwater/underground piping where inspection, intervention, and maintenance are very difficult. Through an industrial and scholarly lens, this paper provides: a) an overview of self-healing polymers; b) classification of different self-healing polymers and polymer-based composites; c) mechanical, thermal, and electrical analysis characterization; d) applications in coating, composites, and electronics; e) modeling and simulation; and f) recent development in the past 20 years. This review highlights the importance of healable polymers for an economically and environmentally sustainable future, the most recent advances in the field, and current limitations in fabrication, manufacturing, and performance. Polymer science ; Field (mathematics) ; Nanotechnology ; Materials science ; Engineering ; Mathematics Polymer composites and self-healing ; Advanced Polymer Synthesis and Characterization ; Polydiacetylene-based materials and applications
Authors: Murtaza Syed | Mior Ahmad Khushairi Mohd Zahari | Md. Maksudur Rahman Khan | M.D.H. Beg | Norhayati Abdullah
Source: Journal of Drug Delivery Science and Technology (article, 2022-12-28)
Field: Materials Science — Biomaterials

An overview on recent biomedical applications of biopolymers: Their role in drug delivery systems and comparison of major systems Drug delivery ; Nanotechnology ; Risk analysis (engineering) ; Biochemical engineering ; Medicine ; Engineering ; Materials science Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Nanoparticle-Based Drug Delivery
Authors: Alessandro Quaranta | Benedikt Zöhrer | Johanna Revol-Cavalier | Kurt Benkestock | Laurence Balas | Camille Oger | Gregory S. Keyes | Åsa M. Wheelock | Thierry Durand | Jean‐Marie Galano | Christopher E. Ramsden | Mats Hámberg | Craig E. Wheelock
Source: Analytical Chemistry (article, 2022-10-11)
Field: Chemistry — Spectroscopy

Development of a Chiral Supercritical Fluid Chromatography–Tandem Mass Spectrometry and Reversed-Phase Liquid Chromatography–Tandem Mass Spectrometry Platform for the Quantitative Metabolic Profiling of Octadecanoid Oxylipins Octadecanoids are broadly defined as oxylipins (<i>i.e.,</i> lipid mediators) derived from 18-carbon fatty acids. In contrast to the well-studied eicosanoids, there is a lack of analytical methods for octadecanoids, hampering further investigations in the field. We developed an integrated workflow combining chiral separation by supercritical fluid chromatography (SFC) and reversed-phase liquid chromatography (LC) coupled to tandem mass spectrometry detection for quantification of a broad panel of octadecanoids. The platform includes 70 custom-synthesized analytical and internal standards to extend the coverage of the octadecanoid synthetic pathways. A total of 103 octadecanoids could be separated by chiral SFC and complex enantioseparations could be performed in <13 min, while the achiral LC method separated 67 octadecanoids in 13.5 min. The LC method provided a robust complementary approach with greater sensitivity relative to the SFC method. Both methods were validated in solvent and surrogate matrix in terms of linearity, lower limits of quantification (LLOQ), recovery, accuracy, precision, and matrix effects. Instrumental linearity was good for both methods (<i>R</i><sup>2</sup> > 0.995) and LLOQ ranged from 0.03 to 6.00 ng/mL for SFC and 0.01 to 1.25 ng/mL for LC. The average accuracy in the solvent and surrogate matrix ranged from 89 to 109% in SFC and from 106 to 220% in LC, whereas coefficients of variation (CV) were <14% (at medium and high concentrations) and 26% (at low concentrations). Validation in the surrogate matrix showed negligible matrix effects (<16% for all analytes), and average recoveries ranged from 71 to 83%. The combined methods provide a platform to investigate the biological activity of octadecanoids and expand our understanding of these little-studied compounds. Chemistry ; Chromatography ; Supercritical fluid chromatography ; Mass spectrometry ; Tandem mass spectrometry ; Liquid chromatography–mass spectrometry ; Analyte ; Matrix (chemical analysis) ; Supercritical fluid ; High-performance liquid chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Eicosanoids and Hypertension Pharmacology ; Mass Spectrometry Techniques and Applications