jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emma Regincós Martí | Angelos B. Canaj | Tanu Sharma | Anna Celmina | Claire Wilson | Gopalan Rajaraman | Mark Murrie
Source: Inorganic Chemistry (article, 2022-06-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Importance of an Axial Ln<sup>III</sup>–F Bond across the Lanthanide Series and Single-Molecule Magnet Behavior in the Ce and Nd Analogues The recently reported compound [Dy<sup>III</sup>LF](CF<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O (L = 1,4,7,10-tetrakis(2-pyridylmethyl)-1,4,7,10-tetraaza-cyclododecane) displays a strong axial magnetic anisotropy, due to the short axial Dy-F bond, and single-molecule magnet (SMM) behavior. Following our earlier [Dy<sup>III</sup>LF]<sup>2+</sup> work, herein we report the systematic structural and magnetic study of a family of [Ln<sup>III</sup>LF](CF<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>·H<sub>2</sub>O compounds (Ln(III) = <b>1</b>-Ce, <b>2</b>-Pr, <b>3</b>-Nd, <b>4</b>-Eu, <b>5</b>-Tb, <b>6</b>-Ho, <b>7</b>-Er, <b>8</b>-Tm, and <b>9</b>-Yb). From this series, the Ce(III) and Nd(III) analogues show slow relaxation of the magnetization under an applied direct current magnetic field, which is modeled using a Raman process. Complete active space self-consistent field theoretical calculations are employed to understand the relaxation pathways in <b>1</b>-Ce and <b>3</b>-Nd and also reveal a large tunnel splitting for <b>5</b>-Tb. Additional computational studies on model compounds where we remove the axial F<sup>-</sup> ligand, or replace F<sup>-</sup> with I<sup>-</sup>, highlight the importance of the F<sup>-</sup> ligand in creating a strong axial crystal field for <b>1</b>-Ce and <b>3</b>-Nd and for promoting the SMM behavior. Importantly, this systematic study provides insight into the magnetic properties of these lighter lanthanide ions. Lanthanide ; Chemistry ; Single-molecule magnet ; Crystallography ; Magnetization ; Molecule ; Relaxation (psychology) ; Ligand (biochemistry) ; Magnetic relaxation ; Magnet ; Anisotropy ; Ligand field theory ; Ion ; Magnetic field Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Haodi Wang | Feng Jiao | Yi Ding | Wenjuan Liu | Zhaochao Xu | Xiulian Pan | Xinhe Bao
Source: National Science Review (article, 2022-07-26)
Field: Materials Science — Materials Chemistry

Dynamic confinement of SAPO-17 cages on the selectivity control of syngas conversion The OXZEO (oxide-zeolite) bifunctional catalyst concept has enabled selective syngas conversion to a series of value-added chemicals and fuels such as light olefins, aromatics and gasoline. Herein we report for the first time a dynamic confinement of SAPO-17 cages on the selectivity control of syngas conversion observed during an induction period. Structured illumination microscopy, intelligent gravimetric analysis, UV-Raman, X-ray diffraction, thermogravimetry and gas chromatography-mass spectrometer analysis indicate that this is attributed to the evolution of carbonaceous species as the reaction proceeds, which gradually reduces the effective space inside the cage. Consequently, the diffusion of molecules is hindered and the hindering is much more prominent for larger molecules such as C<sub>4+</sub>. As a result, the selectivity of ethylene is enhanced whereas that of C<sub>4+</sub> is suppressed. Beyond the induction period, the product selectivity levels off. For instance, ethylene selectivity levels off at 44% and propylene selectivity at 31%, as well as CO conversion at 27%. The findings here bring a new fundamental understanding that will guide further development of selective catalysts for olefin synthesis based on the OXZEO concept. Selectivity ; Syngas ; Catalysis ; Zeolite ; Olefin fiber ; Induction period ; Ethylene ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: S. Peil | Hubert Gojżewski | Frederik R. Wurm
Source: Chemical Engineering Journal (article, 2022-09-19)
Field: Materials Science — Biomaterials

Reversible acetalization of cellulose: A platform for bio-based materials with adjustable properties and biodegradation Bio-based and biodegradable polymers are essential for a sustainable society. Cellulose is the most abundant biopolymer on earth; however, derivatization is necessary for its processing, which slows down its biodegradability dramatically, e.g. used cigarette filters made from cellulose acetate are barely biodegradable. We developed the first reversible modification of cellulose, which allows processing and guarantees full biodegradation even at high degrees of substitution as the linkers, acetals, can be cleaved first during the degradation process releasing native cellulose that biodegrades in a second step. Acetalization is a versatile platform approach to bio-based and fully degradable cellulose-derivatives, which are characterized by solubility in common organic solvents (alcohols, aromatic and chlorinated solvents), adjustable glass transition temperatures (-48 °C < Tg < 80 °C), young's modulus (1.9 MPa < E < 58 MPa) and contact angle (86°< θ < 124°). In contrast to previously known cellulose modifications, cellulose acetals remain fully degradable as the acetal bond is reversible and undergoes an acidic cleavage under desired conditions, for instance in compost, followed by enzymatic degradation of the remaining cellulose backbone. With climate change and plastic pollution, these new and versatile cellulose acetals provide bio-based and biodegradable alternatives to fossil-based and non-degradable polyolefin plastics, leading to a more sustainable future for our planet. Cellulose ; Biodegradation ; Biopolymer ; Chemistry ; Polyolefin ; Depolymerization ; Polymer ; Organic chemistry ; Biodegradable polymer ; Cellulose acetate ; Degradation (telecommunications) ; Lignin ; Regenerated cellulose ; Solubility ; Chemical engineering ; Materials science Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution
Authors: Mansooreh khalatbary | Mohammad Hossein Sayadi | Mahmood Hajiani | Mohsen Nowrouzi | Shahin Homaeigohar
Source: Nanomaterials (article, 2022-08-15)
Field: Materials Science — Materials Chemistry

Green, Sustainable Synthesis of γ-Fe2O3/MWCNT/Ag Nano-Composites Using the Viscum album Leaf Extract and Waste Car Tire for Removal of Sulfamethazine and Bacteria from Wastewater Streams Multi-walled carbon nanotubes (MWCNTs) decorated with Ag nanoparticles (NPs) are bifunctional adsorbent nanomaterials with antibacterial activity. They can be magnetically recovered from wastewater in case of coupling with γ-Fe<sub>2</sub>O<sub>3</sub>. In this study, for the first time, an environmentally friendly technique was applied to prepare a nanocomposite (NC) material composed of γ-Fe<sub>2</sub>O<sub>3</sub>/MWCNT/Ag by using Bridgestone disposable tires and <i>Viscum album</i> leaves extract. γ-Fe<sub>2</sub>O<sub>3</sub>/MWCNTs/Ag NC was employed for the removal of sulfamethazine (SMT) from aqueous solutions. Under the optimized conditions determined via the Taguchi method, the highest SMT adsorption capacity of the γ-Fe<sub>2</sub>O<sub>3</sub>/MWCNT/Ag NC was measured to be 47.6 mg/g. The experimental data fitted well with the pseudo-second-order kinetic model and the Langmuir isotherm. The thermodynamic parameters implied that the adsorption process was endothermic. In addition to adsorption of the drug pollutant, the NC demonstrated a superior antibacterial activity against Gram-positive bacteria. The reusability test also showed that over 79% SMT can be removed using γ-Fe<sub>2</sub>O<sub>3</sub>/MWCNTs/Ag NC even after four adsorption cycles. Taken together, γ-Fe<sub>2</sub>O<sub>3</sub>/MWCNTs/Ag NC was proven to be a promising antibacterial nano-adsorbent for wastewater treatment. Adsorption ; Langmuir adsorption model ; Antibacterial activity ; Materials science ; Carbon nanotube ; Wastewater ; Aqueous solution ; Nanocomposite ; Nuclear chemistry ; Chemical engineering ; Activated carbon ; Chemistry ; Composite material ; Waste management ; Organic chemistry ; Bacteria Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Harald Rune Tschiche | Frank S. Bierkandt | Otto Creutzenberg | Valérie Fessard | Roland Franz | Ralf Greiner | Carmen Gruber‐Traub | Karl‐Heinz Haas | Andrea Haase | Andrea Hartwig | Bernhard Hesse | Kerstin Hund‐Rinke | Pauline Iden | Charlotte Kromer | Katrin Loeschner | Diana Mutz | Anastasia Rakow | Kirsten Rasmussen | Hubert Rauscher | Hans Richter | Janosch Schoon | Otmar Schmid | Claudia Som | Lena Marie Spindler | Günter E. M. Tovar | Paul Westerhoff | Wendel Wohlleben | Andreas Luch | Peter Laux
Source: NanoImpact (review, 2022-08-19)
Field: Materials Science — Materials Chemistry

Analytical and toxicological aspects of nanomaterials in different product groups: Challenges and opportunities The widespread integration of engineered nanomaterials into consumer and industrial products creates new challenges and requires innovative approaches in terms of design, testing, reliability, and safety of nanotechnology. The aim of this review article is to give an overview of different product groups in which nanomaterials are present and outline their safety aspects for consumers. Here, release of nanomaterials and related analytical challenges and solutions as well as toxicological considerations, such as dose-metrics, are discussed. Additionally, the utilization of engineered nanomaterials as pharmaceuticals or nutraceuticals to deliver and release cargo molecules is covered. Furthermore, critical pathways for human exposure to nanomaterials, namely inhalation and ingestion, are discussed in the context of risk assessment. Analysis of NMs in food, innovative medicine or food contact materials is discussed. Specific focus is on the presence and release of nanomaterials, including whether nanomaterials can migrate from polymer nanocomposites used in food contact materials. With regard to the toxicology and toxicokinetics of nanomaterials, aspects of dose metrics of inhalation toxicity as well as ingestion toxicology and comparison between in vitro and in vivo conclusions are considered. The definition of dose descriptors to be applied in toxicological testing is emphasized. In relation to potential exposure from different products, opportunities arising from the use of advanced analytical techniques in more unique scenarios such as release of nanomaterials from medical devices such as orthopedic implants are addressed. Alongside higher product performance and complexity, further challenges regarding material characterization and safety, as well as acceptance by the general public are expected. Food contact materials ; Context (archaeology) ; Biochemical engineering ; Nanotechnology ; Risk analysis (engineering) ; Nanomaterials ; Computer science ; Food packaging ; Engineering ; Materials science ; Medicine ; Biology Nanoparticles: synthesis and applications ; Recycling and Waste Management Techniques ; Effects and risks of endocrine disrupting chemicals
Authors: Julie Heremans | L Chevillard | Morgane Mannes | Jessica Mangialetto | Kaat Leroy | John White | Arthur Lamouroux | Mathieu Vinken | James Gardiner | Bruno Van Mele | Niko Van den Brande | Richard Hoogenboom | Annemieke Madder | Vicky Caveliers | Bruno Mégarbane | Sophie Hernot | Steven Ballet | Charlotte Martin
Source: Journal of Controlled Release (article, 2022-09-01)
Field: Materials Science — Biomaterials

Impact of doubling peptide length on in vivo hydrogel stability and sustained drug release In vivo ; Self-healing hydrogels ; Thixotropy ; Peptide ; Biophysics ; Chemistry ; In vitro ; Pharmacology ; Biomedical engineering ; Drug delivery ; Subcutaneous injection ; Materials science ; Biochemistry ; Medicine ; Internal medicine ; Organic chemistry ; Biology Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Lipid Membrane Structure and Behavior
Authors: Aicha Amior | S.A. Hamid | Fouad Laoutid | Antoniya Toncheva | Philippe Dúbois
Source: Materials (article, 2022-12-31)
Field: Materials Science — Biomaterials

Natural Cellulose from Ziziphus jujuba Fibers: Extraction and Characterization Nowadays, due to their natural availability, renewability, biodegradability, nontoxicity, light weight and relatively low cost, natural fibers, especially lignocellulosic fibers, present attractive potential to substitute non-eco-friendly synthetic fibers. In this study, <i>Ziziphus jujuba</i> fibers were used, thanks to their low lignin content, as an alternative of renewable resource for the production of cellulosic fibers with suitable characteristics and minimal time and energy consumption. In fact, due to their valuable chemical composition, it was possible to remove the amorphous fractions and impurities from the fiber surface by applying ultrasounds coupled with alkaline treatment (80 °C, 5 wt.% NaOH), followed by a bleaching step. The efficient dissolution of the noncellulosic compounds was confirmed by Fourier Transform Infrared Spectroscopy (FTIR). The resulted increase in the crystallinity index (from 35.7% to 57.5%), occurred without impacting the crystalline structure of the fibers. The morphological analysis of the fibers evidences the higher surface area of the obtained fibers. Based on the obtained results, Ziziphus jujuba fibers were found to present a suitable sustainable source for the production of cellulosic fibers. Crystallinity ; Ziziphus jujuba ; Cellulose fiber ; Cellulose ; Materials science ; Fiber ; Fourier transform infrared spectroscopy ; Lignin ; Natural fiber ; Pulp and paper industry ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry ; Botany Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Bamboo properties and applications
Authors: Dhanya Karipal Padinjare Veedu | Luke A. Connal | Lara R. Malins
Source: Angewandte Chemie International Edition (article, 2022-11-07)
Field: Chemistry — Organic Chemistry

Tunable Electrochemical Peptide Modifications: Unlocking New Levels of Orthogonality for Side‐Chain Functionalization Electrochemical transformations provide enticing opportunities for programmable, residue-specific peptide modifications. Herein, we harness the potential of amidic side-chains as underutilized handles for late-stage modification through the development of an electroauxiliary-assisted oxidation of glutamine residues within unprotected peptides. Glutamine building blocks bearing electroactive side-chain N,S-acetals are incorporated into peptides using standard Fmoc-SPPS. Anodic oxidation of the electroauxiliary in the presence of diverse alcohol nucleophiles enables the installation of high-value N,O-acetal functionalities. Proof-of-principle for an electrochemical peptide stapling protocol, as well as the functionalization of dynorphin B, an endogenous opioid peptide, demonstrates the applicability of the method to intricate peptide systems. Finally, the site-selective and tunable electrochemical modification of a peptide bearing two discretely oxidizable sites is achieved. Peptide ; Combinatorial chemistry ; Surface modification ; Side chain ; Chemistry ; Electrochemistry ; Pentapeptide repeat ; Nucleophile ; Residue (chemistry) ; Peptide synthesis ; Organic chemistry ; Biochemistry ; Electrode ; Polymer Radical Photochemical Reactions ; Chemical Synthesis and Analysis ; Sulfur-Based Synthesis Techniques
Authors: Santiago Arango-Santander
Source: Materials (review, 2022-03-24)
Field: Materials Science — Surfaces, Coatings and Films

Bioinspired Topographic Surface Modification of Biomaterials Physical surface modification is an approach that has been investigated over the last decade to reduce bacterial adhesion and improve cell attachment to biomaterials. Many techniques have been reported to modify surfaces, including the use of natural sources as inspiration to fabricate topographies on artificial surfaces. Biomimetics is a tool to take advantage of nature to solve human problems. Physical surface modification using animal and vegetal topographies as inspiration to reduce bacterial adhesion and improve cell attachment has been investigated in the last years, and the results have been very promising. However, just a few animal and plant surfaces have been used to modify the surface of biomaterials with these objectives, and only a small number of bacterial species and cell types have been tested. The purpose of this review is to present the most current results on topographic surface modification using animal and plant surfaces as inspiration to modify the surface of biomedical materials with the objective of reducing bacterial adhesion and improving cell behavior. Surface modification ; Nanotechnology ; Biomimetics ; Adhesion ; Materials science ; Cell adhesion ; Biomimetic materials ; Chemical engineering ; Engineering ; Composite material Surface Modification and Superhydrophobicity ; Diatoms and Algae Research ; Polymer Surface Interaction Studies
Authors: Martin Nagl | Oskar Haske-Cornelius | Lukas Skopek | Florian Bausch | Alessandro Pellis | Wolfgang Bauer | Gibson S. Nyanhongo | Georg M. Guebitz
Source: Cellulose (article, 2022-02-04)
Field: Materials Science — Biomaterials

Mechanistic investigation of the effect of endoglucanases related to pulp refining Abstract Endoglucanases are increasingly being touted as the ultimate solution for reducing energy consumption during the refining process in the pulp and paper industry. However, due to the high variety of endoglucanases in different enzyme formulations, these perform heterogeneously when applied to different pulps. In this study, the effect of four endoglucanases on softwood and hardwood pulp was studied using confocal laser scanning microscopy (CLSM) after addition of fluorescently labelled carbohydrate binding modules (CBMs). Nuclear magnetic resonance (NMR) analysis and high-performance liquid chromatography quantification of released oligo- and monosaccharides was performed for in-depth mechanistical investigation. Changes in the crystallinity levels caused by enzymatic degradation of amorphous regions were monitored by incubation with two different CBMs from Caldicellulosiruptor bescii and from Thermobifida fusca with high preference to either amorphous or crystalline regions of cellulose, respectively. When dosed at identical activity on the endoglucanase specific CellG5 substrate, CLSM analysis indicated the highest decrease of amorphous regions for those endoglucanases which were also most active in laboratory refining trials and which released highest amounts of cellooligomers from pulp. Using 13 C-NMR analysis, an increase in para-crystalline cellulose caused by enzyme application was observed. Release of reducing sugars was determined at identical CellG5 dosage, indicating a high variance between the enzymes, especially when complex enzyme formulations were used. Scanning electron microscopy images were obtained for visualization of the endoglucanase activity. The results of mechanistical studies indicate that reduction of amorphous moieties of pulp by endoglucanases is especially beneficial for the refining process. Cellulase ; Cellulose ; Pulp (tooth) ; Chemistry ; Xylose ; Crystallinity ; Chromatography ; Softwood ; Food science ; Materials science ; Pulp and paper industry ; Biochemistry ; Composite material Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Polysaccharides and Plant Cell Walls
Authors: Chang Jie Leong | Andre K. Y. Low | Jose Recatala‐Gomez | Pablo Quijano Velasco | Eléonore Vissol-Gaudin | Jin Da Tan | Balamurugan Ramalingam | Riko I Made | Shreyas Dinesh Pethe | Saumya Sebastian | Yee‐Fun Lim | Zi Hui Jonathan Khoo | Yang Bai | Jayce Jian Wei Cheng | Kedar Hippalgaonkar
Source: Matter (article, 2022-08-31)
Field: Materials Science — Materials Chemistry

An object-oriented framework to enable workflow evolution across materials acceleration platforms Workflow ; Computer science ; Automation ; Resource (disambiguation) ; Data science ; Grand Challenges ; Software engineering ; Systems engineering ; Engineering ; Database Machine Learning in Materials Science ; Scientific Computing and Data Management ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Paul A. Advincula | Wei Meng | Lucas Eddy | Jacob L. Beckham | Ivan R. Siqueira | Duy Xuan Luong | Weiyin Chen | Matteo Pasquali | Satish Nagarajaiah | James M. Tour
Source: Macromolecular Materials and Engineering (article, 2022-12-22)
Field: Materials Science — Materials Chemistry

Ultra‐High Loading of Coal‐Derived Flash Graphene Additives in Epoxy Composites Abstract Graphene has proved to be an exceptional reinforcing additive for composites, but the high cost of its synthesis has largely prevented its addition on industrial scales. Flash Joule heating provides a rapid, bulk‐scale method for graphene synthesis from coal materials, such as metallurgical coke (MC), into metallurgical coke‐derived flash graphene (MCFG). Here, this work investigates the properties of graphene‐epoxy composites in a higher nanofiller content regime than has previously been reported in literature. Composites with 20 to 50 wt% loading of MCFG are prepared by combining MCFG with diglycidyl ether bisphenol A epoxy precursor (DGEBA) and 1,5‐diamino‐2‐methylpentane. With a 1:2 ratio of MCFG:DGEBA, the Young's modulus increases by 92% and with a 1:3 ratio, hardness increases by 140%. At a 1:4 ratio of MCFG:DGEBA, compressive strength and maximum strain increase by 145% and 61%, respectively. At a 1:3 ratio of MCFG:DGEBA, toughness increases by 496%. Finally, at a 1:1 ratio of MCFG:DGEBA, GHG emissions, water consumption, and energy consumption are reduced by 33%, 47%, and 34%, respectively. As the cost of FG plummets, since it can be produced from very low cost materials like MC, in milliseconds with no solvent or water, the prospects are promising for its high‐loading use in composites. Materials science ; Epoxy ; Composite material ; Graphene ; Toughness ; Diglycidyl ether ; Fracture toughness ; Coke ; Bisphenol A ; Metallurgy Graphene research and applications ; Fiber-reinforced polymer composites ; Advancements in Battery Materials