jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moein Zarei | Beata Michalkiewicz | Mirosława El Fray
Source: ChemRxiv (preprint, 2023-01-03)
Field: Materials Science — Biomaterials

The effect of segmental composition of bio-based PBS-DLS copolymers containing PEG on their properties, 3D printing and electrospinning In this study, the synthesis and physico-chemical properties of bio-based poly(butylene succinate-dilinoleic succinate)(PBS-DLS) modified with poly(ethylene glycol)(PEG) differing in segmental composition of respective units (PBS-DLS-PEG) are discussed in order to determine their structure-properties relationship and translate it to their electrospinability and 3-D printability. The PBS-DLS copolymers, containing bio-based succinic acid and dilinoleic diol, were successfully synthesized by two-step polycondensation, and collected directly from the reactor as crystallized filaments suitable for 3D printing. Chemical characterization indicated the formation of expected functional ester groups. Crystallized copolymers revealed spherulitic morphology and phase transitions typical for thermoplastic elastomers. Interestingly, incorporation of 5 wt% of PEG into copolymers containing higher hard segments content (70 wt%) disturbed the banded spherulitic morphology of copolymers, contributed to increase of elasticity up to 830%, and reduced the water contact angle indicating improvement of hydrophilicity. The mechanical properties and printability of the copolymers depended on their segmental composition, with higher hard segment content facilitating good printability. In solution processing, the copolymers turned into nanofibers via electrospinning with fiber diameters between 400 and 600 nm. The obtained results showed excellent melt and solution processability, rubber-like elasticity and tailored physical characteristics dependent from segmental composition of bio-based PBS-DLS copolymers modified with PEG. Materials science ; Copolymer ; Electrospinning ; Chemical engineering ; Ethylene glycol ; Polymer chemistry ; PEG ratio ; Polybutylene succinate ; Dynamic mechanical analysis ; Polyester ; Nanofiber ; Thermoplastic elastomer ; Polymer ; Composite material biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Lucía Gallego | J. Woods | Rachele Butti | Piotr Szwedziak | Andreas Vargas Jentzsch | Michel Rickhaus
Source: ChemRxiv (preprint, 2023-07-07)
Field: Materials Science — Biomaterials

Shape-Assisted Self-Assembly of Hexa-Substituted Carpyridines into 1D Supramolecular Polymers The role that molecular shape plays on the self-assembly of supramolecular polymers remains an open question in the field. We began addressing this fundamental question with the introduction of “carpyridines”, which are saddle-shaped monomers that can associate with one another through pi-pi interactions and in which the rotational and translational movements are restricted. The topography displayed by the monomers permits the assembly of highly ordered 2D materials even in the absence of strong directional interactions such as hydrogen bonding. Here, we introduce a simple strategy to gain control over the dimensionality of the formed structures yielding classical unidimensional polymers. These have been characterized using established protocols allowing us to determine and confirm the self-assembly mechanism of both fibers and 2D sheets. Fascinatingly, the calculated interaction energies are significantly higher than expected for a self-assembling system lacking “strong” non-covalent interactions. The versatility of this supramolecular unit to assemble into either supramolecular fibers or 2D sheets with strong association energies highlights remarkably well the potential and importance of molecular shape for the design of supramolecular materials and the applications thereof. Supramolecular chemistry ; Supramolecular polymers ; Monomer ; Self-assembly ; Polymer ; Hydrogen bond ; Nanotechnology ; Supramolecular assembly ; Materials science ; Chemical physics ; Curse of dimensionality ; Crystallography ; Chemistry ; Molecule ; Computer science ; Crystal structure Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Abolfazl Moein | Abbas Kebritchi
Source: Research Square (preprint, 2023-09-01)
Field: Materials Science — Materials Chemistry

Mechanism of Effect of Non-Reactive Polyhedral Oligomeric Silsesquioxane Nanostructures on HTPB-Based Polyurethane Network Formation: A Rheokinetic Analysis Abstract This study explored the influence of non-reactive POSS nanostructures (Octa isobutyl silsesquioxane (OIBS) and Octa phenyl silsesquioxane (OPS)) on polyurethane (PU) from Hydroxyl-terminated polybutadiene (HTPB) resin and various curing agents (Toluene diisocyanate (TDI), Hexamethylene diisocyanate (HDI), Isophorone diisocyanate (IPDI), and Dimeryl-diisocyanate (DDI)). Contrary to previous expectations, POSS nanostructures enhanced the initial viscosity of HTPB resin. The Chemo-rheological method and Arrhenius and Eyring equations were employed to determine the reaction kinetics of PU synthesis. It was found that POSS nanostructures modulated the reaction kinetics between isocyanate and diol depending on the curing agent and POSS type. For instance, POSS accelerated the reaction in IPDI and TDI systems but slowed it down in the DDI system. In the HDI system, the POSS effect varied with its type and concentration, which were analyzed in detail. Besides the type of POSS, the nanostructure concentration also affected the PU synthesis's kinetics. Different concentrations of OIBS and OPS in each system were compared, and the possible reasons for the observed patterns were discussed. These results were explained by considering the interactions between POSS nanostructures and PU components. A plausible mechanism for the role of non-reactive POSS in PU synthesis kinetics was proposed. Isophorone diisocyanate ; Silsesquioxane ; Polyurethane ; Hexamethylene diisocyanate ; Kinetics ; Materials science ; Polymer chemistry ; Isocyanate ; Curing (chemistry) ; Polybutadiene ; Chemical engineering ; Copolymer ; Composite material ; Polymer Silicone and Siloxane Chemistry ; Polymer Nanocomposites and Properties ; Polymer composites and self-healing
Authors: Shuo Wang | Xianrui Chen | Shuangsheng Xiong | Xiaoting Zhang | Li Hou | Qian Zhang | Yatao Wang | Faming Gao
Source: Preprints.org (preprint, 2023-12-12)
Field: Chemistry — Organic Chemistry

Ru Loaded Biphasic TiO2 Nanosheet-Tubes Enriched with Ti3+ Defects and Directionally Deficient Electrons as Highly Efficient Catalysts in Benzene Selective Hydrogenation Crystalline phase engineering is a prominent strategy for synergistically optimizing the sur-face-body phases of a catalyst. In this work, TiO2 nanosheets assembled into nanotubes (TNSTs) with two-phases of anatase and rutile were firstly synthesized via crystal engineering by simple thermal annealing, and subsequently loaded with Ru nanoparticles to create efficient benzene hydrogenation catalyst Ru/TNSTs. The well- designed nanosheet-tubes structure boasts large specific surface area and excellent transmission channels, which effectively prevents the ag-glomeration and deactivation of loaded Ru nanoparticles, as well as promotes the internal diffu-sion in the reaction process of benzene hydrogenation to cyclohexene. Furthermore, titanium dioxide nanosheet-tubes contain numerous Ti3+ defects, which not only improves the overall generation rate of cyclohexene, but also enhances the suppression of cyclohexene adsorption. Most importantly, the two-phases of titanium dioxide increases the ratio of the electron defi-ciencies of Ru and promotes cyclohexene desorption. These synergistic properties enhance the selectivity and efficiency of the Ru/TNSTs catalysts, resulting in excellent performance in the hydrogenation of benzene to cyclohexene. Especially the Ru/TNSTs-4 catalyst achieves a 95% in-itial selectivity and 51% yield of cyclohexene in the reaction, outperforming most supported Ru-based catalysts. This work may provide new perspectives for designing efficient benzene hydrogenation catalysts via crystalline phase engineering. Nanosheet ; Cyclohexene ; Catalysis ; Materials science ; Benzene ; Rutile ; Selectivity ; Chemical engineering ; Anatase ; Titanium dioxide ; Nanotechnology ; Inorganic chemistry ; Photochemistry ; Chemistry ; Photocatalysis ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies ; Catalysis for Biomass Conversion
Authors: Hui Fang | Hui Liu | Hui Wang | Wenqi Qiu | Jia Xu | Xin Zhao | Ruyi Sun | Yingjie Zhao
Source: ChemRxiv (preprint, 2023-12-05)
Field: Chemistry — Inorganic Chemistry

Water-Soluble Self-Assembled Molecular Cage and Two-Dimensional Framework through Flexibility Adjustment of the Precursors The diversified self-assembly in water is a versatile and significant phenomenon with far-reaching implications in materials science, medicine, biotechnology, and various other fields. Through subtle tailoring in the amphipathic molecular structures, two completely different self-assembly behaviors in water were obtained. The precursors M1-X (X= I- or Cl-) with rigid and shorter bridges between the hydrophobic core and the hydrophilic edge form 2D framework structures, while precursor M2-I molecule with flexible vinyl bridges gives 3D cube-like supramolecular cages. Notbatly, all the single crystals of the assem-blies were obtained. The single-crystal X-ray diffraction analysis provided unambiguous evidence of the 2D framework and cube-like structures. Supramolecular chemistry ; Cube (algebra) ; Self-assembly ; Flexibility (engineering) ; Amphiphile ; Crystallography ; Molecule ; Cage ; Materials science ; Core (optical fiber) ; Nanotechnology ; Crystal structure ; Chemistry ; Chemical physics ; Organic chemistry ; Copolymer ; Mathematics ; Geometry ; Composite material ; Combinatorics Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Universiti Tun Hussein Onn Malaysia | D.W. Tee | Faiz Hafeez Azhar | Zawati Harun | Rosniza Hussin | Syamsutajri Syamsol Bahri | Nur Hanis Hayati Hairom | Ainun Rahmahwati Ainuddin | Hatijah Basri | Zakiah Kamdi
Source: Emerging Advances in Integrated Technology (article, 2023-07-31)
Field: Chemistry — Inorganic Chemistry

Green Zeolite Synthesis Assisted with Plants Extract The study explores the hydrothermal synthesis of zeolite using kaolin clay from Perak in the presence of two different reduction mediums, namely turmeric extract and ginger extract, and a 2M NaOH solution, measuring their efficiency and potential for green synthesis. Before the zeolite synthesis and transformation, the kaolin clay was heated at a temperature of 650 oC for 4 hours in the furnace to produce the metakaolin phase. The synthesized zeolite involves the reaction of NaOH with potential reduction plant extracts to assist the transformation of zeolite. The characterization of the synthesized particles after being ground into a fine powder and subsequently undergoing testing and characterization via X-ray diffraction (XRD) revealed the existence of zeolite phases in both plants with slightly different zeolite compositions. Synthesis mixtures with turmeric plants show better composition of the zeolite phase as compared to ginger mixtures. Scanning Electron Microscope (SEM) and Energy Dispersive X-Ray Analysis (EDX) also revealed that the synthesized product using turmeric plant extract was able to produce zeolite LTA with a good grade. The current experimental work shows the possibility of obtaining a well crystalline zeolite from Malaysian kaolin, assisted with plant extract reduction medium. Zeolite ; Metakaolin ; Scanning electron microscope ; Materials science ; Hydrothermal synthesis ; Chemical engineering ; Hydrothermal circulation ; Nuclear chemistry ; Phase (matter) ; Chemistry ; Catalysis ; Organic chemistry ; Metallurgy ; Composite material ; Cement Zeolite Catalysis and Synthesis ; Clay minerals and soil interactions ; Concrete and Cement Materials Research
Authors: Carmen Racleş | Ana‐Lavinia Vasiliu
Source: Applied Sciences (article, 2023-09-30)
Field: Materials Science — Surfaces, Coatings and Films

Tuning of Morphology and Surface Properties of Porous Silicones by Chemical Modification The behavior of materials against water is a key element in many practical applications. Silicones are hydrophobic by nature and can be chemically modified to become hydrophilic or highly hydrophobic, while combining intrinsic surface properties with morphological details may lead to superhydrophobic materials. Chemically modified porous silicones and their surface properties have rarely been investigated. Our aim in this study was to tune the surface properties of porous silicone materials by a combination of chemical modification and emulsion templating The porous silicones were obtained by two cross-linking reactions in toluene–water emulsion, in mild conditions: dehydrocoupling of poly(methylhydrogen)siloxane (PMHS) and dimethyl-methylhydrogensiloxane copolymers and UV-initiated thiol-ene addition on a poly(dimethyl-methylvinyl)siloxane, respectively. Apart from the pores generated by water droplets, in the first process, additional large pores appeared due to hydrogen evolution. Their size and number diminished along with the cross-linking degree; thus, the porosity was tuned by adjusting the composition of the reaction mixture. Chemical modifications were performed in situ to introduce more hydrophobic groups (hexane and trimethylsilane) or hydrophilic groups (thioethanol), modifications that were followed by FT-IR spectroscopy. The inner morphology and powder wetting behavior of the crushed samples were investigated by SEM, tensiometry analyses, and contact angle measurements. The materials showed morphological particularities and surface properties that spanned from hydrophilic to superhydrophobic with lotus or petal effects. Siloxane ; Materials science ; Contact angle ; Chemical engineering ; Wetting ; Porosity ; Emulsion ; Silicone ; Morphology (biology) ; Hydrophobe ; Polymer chemistry ; Composite material ; Polymer Surface Modification and Superhydrophobicity ; Silicone and Siloxane Chemistry ; Aerogels and thermal insulation
Authors: Vahideh Hadigheh Rezvan
Source: Research Square (preprint, 2023-07-18)
Field: Chemistry — Organic Chemistry

Molecular structure, HOMO–LUMO, and First Order Hyperpolarizability studies of some quinoxaline 1,4-dioxide derivatives: hybrid computational (HF and DFT) analysis Abstract The theoretical investigation results of quinoxaline-1, 4-dioxide ( I ), and some of its derivatives ( II-VII ) were reported in this paper. Quantum chemical calculations were performed on 7 molecules at ab initio /RHF/6-311 + + G (d, p) and DFT/B3LYP/6-311 + + G (d, p) levels of theory. Calculated optimized molecular structures, dipole moments, polarizabilities, and first order hyperpolarizabilities for all molecules were dedicated. Also, the frontier molecular orbitals (FMOs), E HOMO (the highest occupied molecular orbital energy), E LUMO (the lowest unoccupied molecular orbital energy), HOMO-LUMO energy gap (ΔE), and quantum chemical parameters such as chemical potential (P i ), absolute electronegativity (χ), chemical hardness (η), global softness (S), and global electrophilicity (ω) are investigated. 1 HNMR spectrum for quinoxaline-1, 4-dioxide ( I ) was calculated and compared with experimental data. The results of two theoretical methods have been analyzed using the Excel program in the linear regression method. Hyperpolarizability ; HOMO/LUMO ; Quinoxaline ; Molecular orbital ; Electronegativity ; Computational chemistry ; Chemistry ; Ab initio ; Molecule ; Physical chemistry ; Polarizability ; Organic chemistry Synthesis and Biological Evaluation ; Nonlinear Optical Materials Research ; Bioactive Compounds and Antitumor Agents
Authors: Jayanta Das | M. Ghosh | Biplab Ghosh | Prasenjit Mandal | Sangita Maji | Debasis Das
Source: Scientific Reports (article, 2023-10-21)
Field: Chemistry — Spectroscopy

A single probe for solvent dependent optical recognition of iron(II/III) and arsenite: discrimination between iron redox states with single crystal X-ray structure evidence The detection and discrimination of Fe<sup>2+</sup> and Fe<sup>3+</sup> ions have been investigated using a simple probe (L), produced by the condensation of ethylenediamine and 3-ethoxysalicyaldehyde. Single crystal X-ray structures demonstrate that L interacts with Fe<sup>2+</sup> and Fe<sup>3+</sup>. In aqueous-DMSO media, the L recognises AsO<sub>2</sub><sup>-</sup> by fluorescence and colorimetry techniques. The AsO<sub>2</sub><sup>-</sup> aided PET inhibition and H-bond assisted chelation enhanced fluorescence (CHEF) boost fluorescence by 91-fold. The L can detect 0.354 ppb Fe<sup>2+</sup>, 0.22 ppb Fe<sup>3+</sup> and 0.235 ppt AsO<sub>2</sub><sup>-</sup>. Ethylenediamine ; Fluorescence ; Chelation ; Chemistry ; Single crystal ; Aqueous solution ; Redox ; Colorimetry ; Solvent ; Crystal (programming language) ; Ion ; Crystallography ; Photochemistry ; Inorganic chemistry ; Physical chemistry ; Biochemistry ; Chromatography Molecular Sensors and Ion Detection ; Electrochemical Analysis and Applications ; Metal complexes synthesis and properties
Authors: Surendra Agrawal | Pravina Gurjar | Saraswathy Nagendran
Source: International Journal of Pharmaceutical Quality Assurance (article, 2023-12-25)
Field: Materials Science — Materials Chemistry

Carbon Quantum Dots: Properties, Synthetic Methods, Applications in Pharmaceutical and Pollutant Analysis Introduction: The nanostructured form of carbon known as carbon quantum dots has shown promise in a wide range of fields, including bioimaging, optoelectronics, bio-sensing drug delivery systems, photovoltaics, and photocatalysis. They stand out from the crowd thanks to exceptional conductivity, low toxicity, and great photochemical and thermal stability. Objectives: This article provides a concise overview of the last decade’s worth of study into the use of carbon quantum dots (QDs) like CDs, GQDs, and PDs in the creation of a fluorescence imaging bio-sensing system for the early detection of cancer. Methods: Recent research in the field of Carbon QD (CQD) in the last 20 years was collected, sorted for their application in analysis and summarized. Results and conclusion: Most recent research on the CQDs has focused on their fluorescence characteristics and photocatalytic properties. The authors offer a glimpse into the future in an effort to help researchers overcome obstacles and dive further into this exciting topic. Nanotechnology ; Quantum dot ; Photovoltaics ; Carbon quantum dots ; Carbon fibers ; Photocatalysis ; Materials science ; Fluorescence ; Computer science ; Photovoltaic system ; Chemistry ; Physics ; Engineering Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Luke Forster | Mohamed MM Kashbor | James Railton | Sarayute Chansai | Christopher Hardacre | Marco Conte | Carmine D’Agostino
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Low-Field 2d Nmr Relaxation and Drifts Studies of Glucose Isomerization in Zeolite Y: New Insights into Adsorption Effects on Catalytic Performance Zeolite ; Isomerization ; Adsorption ; Catalysis ; Relaxation (psychology) ; Field (mathematics) ; Chemistry ; Physical chemistry ; Computational chemistry ; Materials science ; Chemical physics ; Nuclear magnetic resonance ; Organic chemistry ; Psychology ; Physics ; Mathematics ; Social psychology ; Pure mathematics Zeolite Catalysis and Synthesis ; Advanced Physical and Chemical Molecular Interactions
Authors: Vishal Kachwal | Samraj Mollick | Jin‐Chong Tan
Source: ChemRxiv (preprint, 2023-07-09)
Field: Materials Science — Materials Chemistry

Tailored Broad-Spectrum Emission in Hybrid Aggregation Induced Emission (AIE)-MOFs: Boosting White Light Efficiency in Electrospun Janus Microfibers Advances in energy-efficient lighting and display technologies demand innovative materials with tailored broad-spectrum emission properties. Hybrid aggregation-induced emission metal-organic frameworks (AIE-MOFs) offer a promising avenue, combining unique characteristics of organic and inorganic components to yield enhanced lumi-nescence efficiency and robust material stability. Our study introduces a spectrum of D (donor)-A (acceptor) type AIE-active ligands into MOFs, enabling tunable emission across the visible spectrum, thus underscoring the versatility of these hybridized MOF materials. We further harness the emission properties of AIE-MOFs by integrating them into polymer matrices, resulting in high-performance electrospun fibers with tunable emission. A significant achievement involves the fabrication of Janus-type white light-emitting AIE-MOF fiber composites via side-by-side electrospinning, accomplishing a high quantum yield of 58%, which doubled the performance of homogeneous fibers. Complement-ing our experimental findings, we employ micro-Raman and nano-FTIR as local spectroscopic probes, affording a deeper understanding of the material properties and the mechanisms contributing to enhanced light emission. In our understanding, this study presents an unconventional implementation of hybrid AIE-MOFs in Janus-type structures for white light emission. It significantly improves the efficiency of white light sources in optoelectronics, charting a promising direction for future research in the emergent AIE-MOF field. Materials science ; Nanotechnology ; Electrospinning ; Microfiber ; Photonics ; Light emission ; Aggregation-induced emission ; Raman spectroscopy ; Broad spectrum ; Optoelectronics ; Polymer ; Composite material ; Optics ; Chemistry Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Organic Light-Emitting Diodes Research