jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gregorio Dal Sasso | Maria Chiara Dalconi | Giorgio Ferrari | Jan Skov Pedersen | S. Tamburini | Federica Bertolotti | Antonietta Guagliardi | Marco Bruno | Luca Valentini | Gilberto Artioli
Source: Nanomaterials (article, 2022-01-21)
Field: Materials Science — Materials Chemistry

An Atomistic Model Describing the Structure and Morphology of Cu-Doped C-S-H Hardening Accelerator Nanoparticles Calcium silicate hydrate (C-S-H) is the main binding phase in Portland cement. The addition of C-S-H nanoparticles as nucleation seeds has successfully been used to accelerate the hydration process and the precipitation of binding phases either in conventional Portland cement or in alternative binders. Indeed, the modulation of the hydration kinetics during the early-stage dissolution-precipitation reactions, by acting on the nucleation and growth of binding phases, improves the early strength development. The fine-tuning of concrete properties in terms of compressive strength and durability by designed structural modifications can be achieved through the detailed description of the reaction products at the atomic scale. The nano-sized, chemically complex and structurally disordered nature of these phases hamper their thorough structural characterization. To this aim, we implement a novel multi-scale approach by combining forefront small-angle X-ray scattering (SAXS) and synchrotron wide-angle X-ray total scattering (WAXTS) analyses for the characterization of Cu-doped C-S-H nanoparticles dispersed in a colloidal suspension, used as hardening accelerator. SAXS and WAXTS data were analyzed under a unified modeling approach by developing suitable atomistic models for C-S-H nanoparticles to be used to simulate the experimental X-ray scattering pattern through the Debye scattering equation. The optimization of atomistic models against the experimental pattern, together with complementary information on the structural local order from <sup>29</sup>Si solid-state nuclear magnetic resonance and X-ray absorption spectroscopy, provided a comprehensive description of the structure, size and morphology of C-S-H nanoparticles from the atomic to the nanometer scale. C-S-H nanoparticles were modeled as an assembly of layers composed of 7-fold coordinated Ca atoms and decorated by silicate dimers and chains. The structural layers are a few tens of nanometers in length and width, with a crystal structure resembling that of a defective tobermorite, but lacking any ordering between stacking layers. Materials science ; Nanoparticle ; Doping ; Morphology (biology) ; Hardening (computing) ; Nanotechnology ; Crystallography ; Chemical engineering ; Chemistry ; Engineering ; Optoelectronics ; Geology Thermal and Kinetic Analysis ; Radiation Shielding Materials Analysis ; Advanced materials and composites
Authors: Marzieh Mirzamani | Arnab Dawn | Christopher J. Garvey | Lilin He | Hilmar Koerner | Harshita Kumari
Source: Physical Chemistry Chemical Physics (article, 2022-11-10)
Field: Materials Science — Biomaterials

Structural insights into self-assembly of a slow-evolving and mechanically robust supramolecular gel <i>via</i> time-resolved small-angle neutron scattering The supramolecular assembly process is a widespread phenomenon found in both synthetically engineered and naturally occurring systems, such as colloids, liquid crystals and micelles. However, a basic understanding of the evolution of self-assembly processes over time remains elusive, primarily owing to the fast kinetics involved in these processes and the complex nature of the various non-covalent interactions operating simultaneously. With the help of a slow-evolving supramolecular gel derived from a urea-based gelator, we aim to capture the different stages of the self-assembly process commencing from nucleation. In particular, we are able to study the self-assembly in real time using time-resolved small-angle neutron scattering (SANS) at length scales ranging from approximately 30 Å to 250 Å. Systems with and without sonication are compared simultaneously, to follow the different kinetic paths involved in these two cases. Time-dependent NMR, morphological and rheological studies act complementarily to the SANS data at sub-micron and bulk length scales. A hollow columnar formation comprising of gelator monomers arranged radially along the long axis of the fiber and solvent in the core is detected at the very early stage of the self-assembly process. While sonication promotes uniform growth of fibers and fiber entanglement, the absence of such a stimulus helps extensive bundle formation at a later stage and at the microscopic domain, making the gel system mechanically robust. The results of the present work provide a thorough understanding of the self-assembly process and reveal a path for fine-tuning such growth processes for applications such as the cosmetics industry, 3D printing ink development and paint industry. Supramolecular chemistry ; Neutron scattering ; Small-angle neutron scattering ; Scattering ; Materials science ; Self-assembly ; Neutron ; Small-angle X-ray scattering ; Chemical physics ; Crystallography ; Small-angle scattering ; Molecular physics ; Nanotechnology ; Physics ; Chemistry ; Optics ; Nuclear physics ; Crystal structure Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Methane Hydrates and Related Phenomena
Authors: Hongqing Li | Guo‐Lu Wang | Yu‐Chen Sun | Yi‐Quan Zhang | Xin‐Yi Wang
Source: Inorganic Chemistry (article, 2022-10-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solvent Modification of the Structures and Magnetic Properties of a Series of Dysprosium(III) Single-Molecule Magnets Solvent effects on the structures and magnetic properties of single-molecule magnets (SMMs) have been of great interest for modification of the SMMs using chemical modulation. By systematically varying the reaction solvents (MeOH, ethanol, <i>n</i>-propanol, and <i>n</i>-butanol), we have successfully synthesized a series of Dy<sup>III</sup>-H<sub>4</sub>daps complexes (H<sub>4</sub>daps = <i>N</i>',<i>N</i>‴-[(1<i>E</i>,1'<i>E</i>)-pyridine-2,6-diylbis(ethan-1-yl-1-ylidene)]bis(2-hydroxybenzohydrazide), including two binuclear compounds, [Dy<sub>2</sub>(H<sub>2</sub>daps)<sub>2</sub>(MeOH)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>](CF<sub>3</sub>SO<sub>3</sub>)<sub>2</sub>·0.5MeOH (<b>1</b><sub><b>MeOH</b></sub>) and [Dy<sub>2</sub>(H<sub>2</sub>daps)<sub>3</sub>(EtOH)<sub>2</sub>]·2EtOH·Et<sub>2</sub>O (<b>2</b><sub><b>EtOH</b></sub>), and two mononuclear compounds, [Dy(H<sub>4</sub>daps)<sub>2</sub>](CF<sub>3</sub>SO<sub>3</sub>)<sub>3</sub>·<i>n</i>-PrOH (<b>3</b><sub><b>PrOH</b></sub>) and [Dy(H<sub>4</sub>daps)(CF<sub>3</sub>SO<sub>3</sub>)<sub>3</sub>(<i>n</i>-BuOH)]·0.5Et<sub>2</sub>O (<b>4</b><sub><b>BuOH</b></sub>). Using different solvents, the ligand-to-metal ratios can be adjusted from 1:1 in <b>1</b><sub><b>MeOH</b></sub> and <b>4</b><sub><b>BuOH</b></sub> to 3:2 in <b>2</b><sub><b>EtOH</b></sub> and 2:1 in <b>3</b><sub><b>PrOH</b></sub>. Through the solvent crossover experiments, the role of the solvents and the conditions to form these complexes were carefully studied. The size of the different alcohols, their coordination ability to the Dy<sup>III</sup> center, and the solubility of the complexes in these alcohols might affect the assembly process and lead to modification of the structures and magnetic properties of these Dy<sup>III</sup>-H<sub>4</sub>daps complexes. Magnetic studies revealed that these four complexes all exhibit slow magnetic relaxation under a zero or an applied direct-current field, with an energy barrier of about 100 K for the binuclear compound <b>1</b><sub><b>MeOH</b></sub>. In combination with theoretical calculations, the magnetic-structure relationship of these four compounds has been analyzed. This work demonstrates the crucial role of different solvent molecules in the fine-tuning of the structures and magnetic performances of different lanthanide complexes. Dysprosium ; Chemistry ; Magnet ; Series (stratigraphy) ; Molecule ; Solvent ; Single-molecule magnet ; Crystallography ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry ; Magnetization ; Magnetic field Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Xin Rao | Qi Zhou | Wen Qin | Zhiqiang Ou | Lingying Fu | Yue Gong | Xueyu Du | Chunqing Huo
Source: Membranes (article, 2022-02-22)
Field: Materials Science — Biomaterials

High-Performance and Water Resistant PVA-Based Films Modified by Air Plasma Treatment Plasma treatment is considered a straightforward, cost-effective, and environmental-friendly technique for surface modification of film materials. In this study, air plasma treatment was applied for performance improvement of pure PVA, cellulose nanocrystal (CNC)/PVA, and CNC/oxalic acid (OA)/PVA films. Compared with the original performance of pure PVA, the mechanical properties and water resistance of air plasma treated films were greatly improved. Among them, the CNC/OA/PVA film treated by three minutes of air plasma irradiation exhibits the most remarkable performance in mechanical properties (tensile strength: 132.7 MPa; Young's modulus: 5379.9 MPa) and water resistance (degree of swelling: 47.5%; solubility: 6.0%). By means of various modern characterization methods, the wettability, surface chemical structure, surface roughness, and thermal stability of different films before and after air plasma treatment were further revealed. Based on the results obtained, the air plasma treatment only changed the surface chemical structure, surface roughness, and hydrophobicity, while keeping the inner structure of films intact. Materials science ; Wetting ; Ultimate tensile strength ; Surface roughness ; Thermal stability ; Contact angle ; Composite material ; Chemical engineering ; Surface modification ; Cellulose ; Vinyl alcohol ; Polymer Electrospun Nanofibers in Biomedical Applications ; Polymer Nanocomposite Synthesis and Irradiation ; Surface Modification and Superhydrophobicity
Authors: Hui Cui | Yingxiang Ye | Rui‐Biao Lin | Yanshu Shi | Zeid A. ALOthman | Osamah Alduhaish | Bin Wang | Jian Zhang | Banglin Chen
Source: Inorganic Chemistry Frontiers (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

An indium-based microporous metal–organic framework with unique three-way rod-shaped secondary building units for efficient methane and hydrogen storage An indium-based microporous metal–organic framework, UTSA-22, with unique three-way rod-shaped secondary building units, exhibits efficient methane and hydrogen storage at room temperature. Microporous material ; Indium ; Methane ; Hydrogen storage ; Metal-organic framework ; Hydrogen ; Materials science ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Metallurgy ; Organic chemistry ; Composite material ; Engineering ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Fouad Laoutid | Hadrien Lenoir | Adriana Molins Santaeularia | Antoniya Toncheva | Tim Schouw | Philippe Dúbois
Source: Materials (article, 2022-11-19)
Field: Materials Science — Biomaterials

Impact-Resistant Poly(3-Hydroxybutyrate)/Poly(ε-Caprolactone)-Based Materials, through Reactive Melt Processing, for Compression-Molding and 3D-Printing Applications Biobased and biocompatible polymers, such as polyhydroxyalkanoates (PHAs), are of great interest for a large range of applications in the spirit of green chemistry and upcoming reuse and recycling strategies. Polyhydroxybutyrate (PHB), as a promising biocompatible polymer belonging to PHAs, is subject to increased research concern regarding the high degree of crystallinity and brittle behavior of the resulting materials. Therefore, the improvement of PHB's physico-mechanical properties aims to decrease the Young's modulus values and to increase the ductility of samples. Here, we proposed an ambitious approach to develop melt-processed materials, while combining PHB characteristics with the ductile properties of poly(ε-caprolactone) (PCL). In order to compatibilize the poorly miscible PHB/PCL blends, dicumyl peroxide (DCP) was used as a free-radical promotor of polyester interchain reactions via the reaction extrusion process. The resulting PHB/PCL-DCP materials revealed a slight increase in the elongation at break, and significant improvement in the impact resistance (7.2 kJ.m<sup>-2</sup>) as compared to PHB. Additional decrease in the Young's modulus values was achieved by incorporating low molecular polyethylene glycol (PEG) as a plasticizer, leading to an important improvement in the impact resistance (15 kJ.m<sup>-2</sup>). Successful 3D printing using fused deposition melting (FDM) of the resulting PHB/PCL-based blends for the design of a prosthetic finger demonstrated the great potential of the proposed approach for the development of next-generation biomaterials. Materials science ; Polyhydroxybutyrate ; Reactive extrusion ; Polyester ; Compression molding ; Composite material ; Polyhydroxyalkanoates ; Caprolactone ; Extrusion ; Molding (decorative) ; Crystallinity ; Plasticizer ; Polymer ; Polylactic acid ; Polycaprolactone ; Chemical engineering ; Polymerization biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Electrospun Nanofibers in Biomedical Applications
Authors: Suven Das | Arpita Dutta
Source: RSC Advances (review, 2022-01-01)
Field: Chemistry — Organic Chemistry

Annulations involving 1-indanones to access fused- and spiro frameworks Indanones are prominent motifs found in number of natural products and pharmaceuticals. Particularly, 1-indanones occupy important niche in chemical landscape due to their easy accessibility and versatile reactivity. In the past few years, significant advancement has been achieved regarding cyclization of 1-indanone core. The present review focuses on recent (2016-2022) annulations involving 1-indanones for the construction of fused- and spirocyclic frameworks. In this context, new strategies for synthesis of various carbocyclic as well as heterocyclic skeletons are demonstrated. Mechanistic aspects of representative reactions are illustrated for better understanding of reaction pathways. A large number of transformations described in this review offer stereoselective formation of desired polycyclic compounds. Importantly, several reactions provide biologically relevant compounds and natural products, such as, plecarpenene/plecarpenone, swinhoeisterol A, cephanolides A-D, diptoindonesin G and atlanticone C. Computer science ; Chemistry Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Chemical synthesis and alkaloids
Authors: Turdimuhammad Abdullah | Esra Su | Adnan Memić
Source: Biomimetics (review, 2022-12-22)
Field: Materials Science — Biomaterials

Designing Silk-Based Cryogels for Biomedical Applications There is a need to develop the next generation of medical products that require biomaterials with improved properties. The versatility of various gels has pushed them to the forefront of biomaterials research. Cryogels, a type of gel scaffold made by controlled crosslinking under subzero or freezing temperatures, have great potential to address many current challenges. Unlike their hydrogel counterparts, which are also able to hold large amounts of biologically relevant fluids such as water, cryogels are often characterized by highly dense and crosslinked polymer walls, macroporous structures, and often improved properties. Recently, one biomaterial that has garnered a lot of interest for cryogel fabrication is silk and its derivatives. In this review, we provide a brief overview of silk-based biomaterials and how cryogelation can be used for novel scaffold design. We discuss how various parameters and fabrication strategies can be used to tune the properties of silk-based biomaterials. Finally, we discuss specific biomedical applications of silk-based biomaterials. Ultimately, we aim to demonstrate how the latest advances in silk-based cryogel scaffolds can be used to address challenges in numerous bioengineering disciplines. SILK ; Nanotechnology ; Scaffold ; Biomaterial ; Materials science ; Biomedical engineering ; Engineering ; Composite material Silk-based biomaterials and applications ; Hydrogels: synthesis, properties, applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Shreya Kanth | Yashoda Malgar Puttaiahgowda | Thivaharan Varadavenkatesan | Supriya Pandey
Source: Journal of Polymers and the Environment (article, 2022-08-22)
Field: Chemistry — Organic Chemistry

One-Pot Synthesis of Polyvinyl Alcohol-Piperazine Cross-Linked Polymer for Antibacterial Applications Abstract The spread of microbes which cause infectious diseases are of great concern on human health. Therefore, a water-soluble cross-linked polymer based on polyvinyl alcohol was synthesized via an economical, facile, and aqueous-based approach. The resultant cross-linked polymer was characterized by different techniques such as FTIR, 1 H NMR, 13 C NMR, TGA, and DSC. The IR spectrum has been recorded in the range 400–4000 cm −1 . From thermal studies, i.e. TGA, cross-linking polymer PVA-E-Pz showed two step degradation and from DSC, glass transition temperature (T g ) was exhibited at 86.05 °C. The antimicrobial properties of the cross-linked polymer were studied using the well-diffusion technique and optical density method against gram-negative bacteria, Escherichia coli and gram-positive bacteria, Staphylococcus aureus . Polymer coated fabric was also evaluated for antimicrobial activity against both the bacteria, even after 25 wash cycles the coated fabric showed about 90% antibacterial activity. Samples showed good antimicrobial activity against both the micro-organisms, but more activity was exhibited against gram-negative bacteria. The coating durability and surface morphology of the coated fabric were also analyzed. Cytotoxicity studies revealed that PVA-E-Pz was non-toxic against human dermal fibroblast cell lines. This material might be a good fit for advanced wound dressing and textile applications. The proposed strategy provides a low-cost, environmentally friendly method for creating a new cross-linked polymer with antimicrobial activity. Graphical Abstract Polyvinyl alcohol ; Materials science ; Polymer ; Antimicrobial ; Antibacterial activity ; Nuclear chemistry ; Bacteria ; Organic chemistry ; Composite material ; Chemistry Antimicrobial agents and applications ; Graphene and Nanomaterials Applications ; Advanced Polymer Synthesis and Characterization
Authors: Kelsey G. DeFrates | Joakim Engström | Nivedina A. Sarma | Athiyya Umar | Jisoo Shin | Jing Cheng | Weiran Xie | Darrin J. Pochan | Ahmad K. Omar | Phillip B. Messersmith
Source: Proceedings of the National Academy of Sciences (article, 2022-10-24)
Field: Chemistry — Organic Chemistry

The influence of molecular design on structure–property relationships of a supramolecular polymer prodrug Supramolecular self-assemblies of hydrophilic macromolecules functionalized with hydrophobic, structure-directing components have long been used for drug delivery. In these systems, loading of poorly soluble compounds is typically achieved through physical encapsulation during or after formation of the supramolecular assembly, resulting in low encapsulation efficiencies and limited control over release kinetics, which are predominately governed by diffusion and carrier degradation. To overcome these limitations, amphiphilic prodrugs that leverage a hydrophobic drug as both the therapeutic and structure-directing component can be used to create supramolecular materials with higher loading and controlled-release kinetics using biodegradable or enzymatically cleavable linkers. Here, we report the design, synthesis, and characterization of a library of supramolecular polymer prodrugs based on poly(ethylene glycol) (PEG) and the proregenerative drug 1,4-dihydrophenonthrolin-4-one-3-carboxylic acid (DPCA). Structure-property relationships were elucidated through experimental characterization of prodrug behavior in both the wet and dry states using scattering techniques and electron microscopy and corroborated by coarse-grained modeling. Molecular architecture and the hydrophobic-to-hydrophilic ratio of PEG-DPCA conjugates strongly influenced their physical state in water, ranging from fully soluble to supramolecular spherical assemblies and nanofibers. Molecular design and supramolecular structure, in turn, were shown to dramatically alter hydrolytic and enzymatic release and cellular transport of DPCA. In addition to potentially expanding therapeutic options for DPCA through control of supramolecular assemblies, the design principles elaborated here may inform the development of other supramolecular prodrugs based on hydrophobic small-molecule compounds. Supramolecular chemistry ; Amphiphile ; Supramolecular assembly ; Prodrug ; Drug delivery ; Chemistry ; Supramolecular polymers ; Ethylene glycol ; Kinetics ; Micelle ; Self-healing hydrogels ; Controlled release ; Combinatorial chemistry ; Polymer ; Materials science ; Molecule ; Nanotechnology ; Organic chemistry ; Copolymer ; Biochemistry ; Aqueous solution Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications ; biodegradable polymer synthesis and properties
Authors: Yi Bao | Masatoshi Maeki | Akihiko Ishida | Hirofumi Tani | Manabu Tokeshi
Source: PLoS ONE (article, 2022-08-04)
Field: Materials Science — Biomaterials

Preparation of size-tunable sub-200 nm PLGA-based nanoparticles with a wide size range using a microfluidic platform The realization of poly (lactic-co-glycolic acid) nanoparticles (PLGA NPs) from laboratory to clinical applications remains slow, partly because of the lack of precise control of each condition in the preparation process and the rich selectivity of nanoparticles with diverse characteristics. Employing PLGA NPs to establish a large range of size-controlled drug delivery systems and achieve size-selective drug delivery targeting remains a challenge for therapeutic development for different diseases. In this study, we employed a microfluidic device to control the size of PLGA NPs. PLGA, poly (ethylene glycol)-methyl ether block poly (lactic-co-glycolide) (PEG-PLGA), and blend (PLGA + PEG-PLGA) NPs were engineered with defined sizes. Blend NPs exhibit the widest size range (40-114 nm) by simply changing the flow rate conditions without changing the precursor (polymer molecular weight, concentration, and chain segment composition). A model hydrophobic drug, paclitaxel (PTX), was encapsulated in the NPs, and the PTX-loaded NPs maintained a large range of controllable NP sizes. Furthermore, size-controlled NPs were used to investigate the effect of particle size of sub-200 nm NPs on tumor cell growth. The 52 nm NPs showed higher cell growth inhibition than 109 nm NPs. Our method allows the preparation of biodegradable NPs with a large size range without changing polymer precursors as well as the nondemanding fluid conditions. In addition, our model can be applied to elucidate the role of particle sizes of sub-200 nm particles in various biomedical applications, which may help develop suitable drugs for different diseases. PLGA ; Ethylene glycol ; Nanoparticle ; Particle size ; Materials science ; Nanotechnology ; Drug delivery ; Polymer ; Microfluidics ; PEG ratio ; Chemical engineering Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; 3D Printing in Biomedical Research