jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mattew A. Olawumi | Francis T. Omigbodun | Bankole I. Oladapo
Source: Biomimetics (review, 2024-09-03)
Field: Materials Science — Polymers and Plastics

Integration of Sustainable and Net-Zero Concepts in Shape-Memory Polymer Composites to Enhance Environmental Performance This review research aims to enhance the sustainability and functionality of shape-memory polymer composites (SMPCs) by integrating advanced 4D printing technologies and sustainable manufacturing practices. The primary objectives are to reduce environmental impact, improve material efficiency, and expand the design capabilities of SMPCs. The methodology involved incorporating recycled materials, bio-based additives, and smart materials into 4D printing processes, and conducting a comprehensive environmental impact and performance metrics analysis. Significant findings include a 30% reduction in material waste, a 25% decrease in energy consumption during production, and a 20% improvement in shape-memory recovery with a margin of error of ±3%. Notably, the study highlights the potential use of these SMPCs as biomimetic structural biomaterials and scaffolds, particularly in tissue engineering and regenerative medicine. The ability of SMPCs to undergo shape transformations in response to external stimuli makes them ideal for creating dynamic scaffolds that mimic the mechanical properties of natural tissues. This increased design flexibility, enabled by 4D printing, opens new avenues for developing complex, adaptive structures that support cell growth and tissue regeneration. In conclusion, the research demonstrates the potential of combining sustainable practices with 4D printing to achieve significant environmental, performance, and biomedical advancements in SMPC manufacturing. Materials science ; Shape-memory polymer ; Flexibility (engineering) ; Sustainable design ; Sustainability ; Adaptation (eye) ; Computer science ; 3D printing ; Manufacturing engineering ; Design for the Environment ; Smart material ; Process engineering ; Nanotechnology ; Biochemical engineering ; Polymer ; Engineering ; Composite material ; Product design Polymer composites and self-healing ; Advanced Materials and Mechanics ; Bone Tissue Engineering Materials
Authors: Suwei Li | Kan Chen | Yichen Wang | Theo Saunders | Ruizhi Zhang | Jan‐Willem G. Bos | Michael J. Reece
Source: Acta Materialia (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

Temperature and composition insensitivity of thermoelectric properties of high-entropy half-heusler compounds Materials science ; Solid solution ; Thermoelectric effect ; Thermodynamics ; Doping ; Valence electron ; Entropy (arrow of time) ; Condensed matter physics ; High entropy alloys ; Seebeck coefficient ; Valence (chemistry) ; Thermal conductivity ; Electron ; Microstructure ; Metallurgy ; Composite material ; Chemistry ; Physics ; Optoelectronics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Phase-change materials and chalcogenides
Authors: Bo Yang | Suqiong Yan | Yuan Zhang | Fanda Feng | Wei Huang
Source: Dalton Transactions (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Stimuli-responsive luminescence from polar cyano/isocyano-derived luminophores <i>via</i> structural tailoring and self-assembly Polar cyano fragments and their isomeric isocyano counterparts have attracted great attention as stimuli-responsive luminescent materials in a wide range of fields including organic light-emitting diode devices, chemical fluorescent sensors, photoelectric semiconductors, anti-counterfeit products, <i>etc</i>., mainly because of their typical electron-deficient activity, noncovalent recognition ability, and variable coordination capacity. The electron-deficient and polar nature of these blocks have significant effects on the properties of the cyano/isocyano-based luminophore materials, especially concerning their condensed state-dependent electronic structures. Among them, donor-acceptor (D-A) derived unimolecular and co-assembled luminophores have attracted more attention because their large delocalized structures and noncovalent interaction recognition sites can rebuild the electronic transfer character in the aggregative state, thus endowing them with outstanding stimuli-responsive luminescent behavior <i>via</i> intermolecular and intramolecular charge transfer in polytropic morphologies. In this perspective paper, we give a brief introduction on stimuli-responsive organic and coordinated luminophores and the documented typical design concepts and applications in recent years. It is expected that this perspective article will not only summarize the recent developments of polar cyano/isocyano-derived luminophores and their coordination compounds <i>via</i> structural tailoring and self-assembly but also throw light on the future of the design of more sophisticated stimuli-responsive architectures and their versatile properties. Luminescence ; Non-covalent interactions ; Luminophore ; Intermolecular force ; Delocalized electron ; Intramolecular force ; Chemistry ; Nanotechnology ; Photochemistry ; Materials science ; Chemical physics ; Optoelectronics ; Molecule ; Hydrogen bond ; Stereochemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Sven Schultzke | Pim Puylaert | Henry Wang | Isabell Schultzke | Jonas Gerken | Anne Staubitz
Source: Advanced Functional Materials (article, 2024-02-13)
Field: Materials Science — Materials Chemistry

Centennial Isomers: A Unique Fluorinated Azobenzene Macrocyclus with Dual Stability Over 120 Years Abstract A macrocyclic azobenzene with unique thermal stability, demonstrating potential for use in optical data storage material is presented: The Z ‐isomer of this novel photoswitch exhibits unparalleled thermal stability, with a thermal half‐life surpassing 120 years at 25 °C. This stability is attributed to the strategic fluorination at two ortho ‐ and both para ‐positions. Comparative analyses involving its non‐fluorinated counterpart, ortho ‐only‐fluorinated variant, and open‐chain analog are performed. Employing NMR and UV–vis spectroscopy, X‐ray diffraction, alongside Arrhenius, Eyring, and DFT calculations, revealed insights into its extraordinary stability. Furthermore, when incorporated into poly(methylmethacrylate), this material showcase efficient switching with visible light in the solid state, emphasizing its potential for optical data storage applications. Centennial ; Azobenzene ; Materials science ; Dual (grammatical number) ; Nanotechnology ; Stability (learning theory) ; Polymer science ; Composite material ; Archaeology ; Computer science ; Machine learning ; Polymer ; Literature Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Organic Chemistry Cycloaddition Reactions
Authors: Irene Molina-Panadero | Marcos Morales-Tenorio | Alfonso García‐Rubia | Tiziana Ginex | Khalil Eskandari | Ana Martı́nez | Carmen Gil | Younes Smani
Source: Frontiers in Pharmacology (article, 2024-08-20)
Field: Chemistry — Organic Chemistry

Discovery of new antimicrobial thiophene derivatives with activity against drug-resistant Gram negative-bacteria Our aim is to identify new small molecules with antimicrobial potential, especially against colistin-resistant (Col-R) <i>Acinetobacter baumannii</i> and <i>Escherichia coli</i>. After initial hits identification by fingerprint similarity, MIC of 24 heterocyclic derivatives for <i>A. baumannii</i> and <i>E. coli</i> reference strains, and bactericidal activity of selected thiophenes against Col-R strains were determined. We analyzed changes in bacterial membrane permeability and the OMPs profile. Additionally, we determined bacterial adherence to host cells and performed molecular docking studies to assess their binding to bacterial targets. The compounds' MICs ranged from 4 to >64 mg/L. Thiophene derivatives <b>4</b>, <b>5</b> and <b>8</b> exhibited MIC<sub>50</sub> values between 16 and 32 mg/L for Col-R <i>A. baumannii</i> and 8 and 32 mg/L for Col-R <i>E. coli</i>. The time-kill curve assay demonstrated that thiophenes <b>4</b> and <b>8</b> had bactericidal effects against Col-R <i>A. baumannii</i> and <i>E. coli</i>. Furthermore, treatment with them resulted in increased membrane permeabilization and reduced adherence of these isolates to host cells. Finally, the docking studies showed a stronger binding affinity to CarO1 and Omp33 of <i>A. baumannii</i> and OmpW and OmpC of <i>E. coli</i>. These findings indicate that thiophene derivatives possess antibacterial activity against Col-R <i>A. baumannii</i> and <i>E. coli</i>, suggesting that they may enhance the repertoire of drug treatments against bacteria. Antimicrobial ; Gram-negative bacteria ; Gram ; Microbiology ; Bacteria ; Drug discovery ; Multi drug resistant ; Drug resistance ; Chemistry ; Gram-positive bacteria ; Medicine ; Biology ; Biochemistry ; Escherichia coli ; Genetics Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Mohamed Ammar | Sherif Ashraf | Diego Alexander Gonzalez‐Casamachin | Jonas Baltrušaitis
Source: RSC Sustainability (article, 2024-12-19)
Field: Materials Science — Materials Chemistry

Sustainable by (crystal) design: novel materials for agriculture <i>via</i> active ingredient cocrystallization Novel material design for sustainable development of agriculture is of key importance. Active ingredient ; Ingredient ; Agriculture ; Crystal (programming language) ; Business ; Materials science ; Nanotechnology ; Computer science ; Chemistry ; Geography ; Food science ; Medicine ; Programming language ; Pharmacology Crystallization and Solubility Studies
Authors: Ranisha S. Sitlapersad | Anthony R. Thornton | Wouter K. den Otter
Source: The Journal of Chemical Physics (article, 2024-01-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A simple efficient algorithm for molecular simulations of constant potential electrodes Increasingly, society requires high power, high energy storage devices for applications ranging from electric vehicles to buffers on the electric grid. Supercapacitors are a promising contribution to meeting these demands, though there still remain unsolved practical problems. Molecular dynamics simulations can shed light on the relevant molecular level processes in electric double layer capacitors, but these simulations are computationally very demanding. Our focus here is on the algorithmic complexity of the constant potential method (CPM), which uses dedicated electrostatics solvers to maintain a fixed potential difference between two conducting electrodes. We show how any standard electrostatics solver-capable of calculating the energies and forces on all atoms-can be used to implement CPM with a minimum of coding. As an example, we compare our generalized implementation of CPM, based on invocations of the particle-particle-particle-mesh routine of the Large-scale Atomic/Molecular Massively Parallel Simulator, with a traditional implementation based on a dedicated re-implementation of Ewald summation. Both methods yield comparable results on four test systems, with the former achieving a substantial gain in speed and improved scalability. The step from dedicated electrostatic solvers to generic routines is made possible by noting that CPM's traditional narrow Gaussian point-spread of atomic charges on the electrodes effectively endows point-like atoms with chemical hardness, i.e., an intra-atomic energy quadratic in the charge. Solver ; Computer science ; Electrostatics ; Scalability ; Computational science ; Electric potential energy ; Superposition principle ; Atomic units ; Ewald summation ; Molecular dynamics ; Gaussian ; Algorithm ; Energy (signal processing) ; Physics ; Quantum mechanics Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Advancements in Battery Materials
Authors: Sai Liu | Arash Dahi Taleghani | Maryam Tabatabaei
Source: Polymer Composites (article, 2024-07-16)
Field: Materials Science — Materials Chemistry

Surface‐modified graphite based polymer nanocomposites for high‐temperature geothermal applications Abstract This research aims to develop novel economical and thermally‐stable polymer nanocomposites to seal geothermal wells by dispersing surface‐modified graphite into an inexpensive raw polymer. Using a mixture of nitric acid and sulfuric acid, a nano‐scale graphite filler, namely small‐size lamellar graphite (SFG15), was surface‐modified, which introduced considerable oxygen and carboxylic (COOH) groups to graphite surfaces, as verified by X‐ray photoelectron spectroscopy (XPS) analysis. Polymer nanocomposites were fabricated by dispersing different concentrations of modified graphite SFG15, including 1.5, 3, 6, and 9 wt%, into the ethylene propylene diene monomer (EPDM) matrix. First, characterization techniques, including wide‐angle X‐ray scattering (WAXS), scanning electron microscopy (SEM), and transmission electron microscopy (TEM), were employed to examine modified graphite dispersion in the nanocomposites. Then, dynamic mechanical analysis (DMA), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA) were used to quantitatively study the key mechanical and thermal properties of the nanocomposites. It was found that introducing modified SFG15 to EPDM enhances its resistance to deformation at high temperatures significantly. Notably, 9 wt% of modified SFG15 showed superior performances in improving the storage modulus of EPDM by 191.17%, enhancing loss modulus by as high as 136.08%, and decreasing tan by 18.93%. After introducing modified graphite, the energy needed for melting EPDM was increased markedly, which was accompanied by improvement in its heat capacity. Compared with pure EPDM, the onset temperature of degradation for developed nanocomposites could be increased by over , and the temperature of 50% degradation was raised by up to . Possessing the improved mechanical and thermal performances, the nanocomposites developed could be a primary choice for materials used to seal geothermal wells. Highlights A technique is developed to reinforce low‐cost polymers for high‐temperature use. Reinforcement of EPDM with high concentrations of modified graphite is investigated. Modified graphite increases the high‐temperature storage modulus of EPDM by 191.17%. Degradation temperatures of EPDM are enhanced by modified graphite considerably. Low‐cost polymer composites are essential seals for application in deep geothermal wells. Materials science ; Graphite ; Composite material ; Nanocomposite ; Polymer ; Polymer nanocomposite ; Geothermal gradient ; Surface modification ; Chemical engineering Carbon Nanotubes in Composites ; Graphene research and applications ; Polymer Nanocomposites and Properties
Authors: Yasuyuki Nakamura | Yi-Shen Huang | Chih‐Feng Huang | Sadaki Samitsu
Source: Chemical Communications (article, 2024-01-01)
Field: Materials Science — Biomaterials

Passerini polymerization of α-lipoic acid for dynamically crosslinking 1,2-dithiolane-functionalized polymers Passerini polymerization using naturally occurring α-lipoic acid as a raw material yields polyamides with 1,2-dithiolane functional groups in a one-step reaction. The polyamide exhibits characteristics of an adaptable dynamically crosslinked network through reversible ring-opening reaction of 1,2-dithiolane, enabling self-healing, reusable strong adhesion, and regeneration through decrosslinking and re-crosslinking. Dithiolane ; Polymerization ; Lipoic acid ; Polymer ; Thioctic Acid ; Chemistry ; Polymer chemistry ; Materials science ; Organic chemistry ; Combinatorial chemistry biodegradable polymer synthesis and properties ; Biochemical Acid Research Studies ; Polymer composites and self-healing
Authors: Veronica Mănescu | Gheorghe Păltânea | Aurora Antoniac | Lucian Gheorghe Gruionu | Alina Robu | Marius Vasilescu | Stefan Alexandru Laptoiu | Ana-Iulia Biță | Georgiana Maria Popa | Andreea Liliana Cocosila | Vlad Silviu | Anca Porumb
Source: Materials (article, 2024-02-08)
Field: Materials Science — Biomaterials

Mechanical and Computational Fluid Dynamic Models for Magnesium-Based Implants Today, mechanical properties and fluid flow dynamic analysis are considered to be two of the most important steps in implant design for bone tissue engineering. The mechanical behavior is characterized by Young's modulus, which must have a value close to that of the human bone, while from the fluid dynamics point of view, the implant permeability and wall shear stress are two parameters directly linked to cell growth, adhesion, and proliferation. In this study, we proposed two simple geometries with a three-dimensional pore network dedicated to a manufacturing route based on a titanium wire waving procedure used as an intermediary step for Mg-based implant fabrication. Implant deformation under different static loads, von Mises stresses, and safety factors were investigated using finite element analysis. The implant permeability was computed based on Darcy's law following computational fluid dynamic simulations and, based on the pressure drop, was numerically estimated. It was concluded that both models exhibited a permeability close to the human trabecular bone and reduced wall shear stresses within the biological range. As a general finding, the proposed geometries could be useful in orthopedics for bone defect treatment based on numerical analyses because they mimic the trabecular bone properties. Materials science ; Finite element method ; von Mises yield criterion ; Fluid dynamics ; Implant ; Permeability (electromagnetism) ; Biomedical engineering ; Modulus ; Mechanics ; Composite material ; Structural engineering ; Engineering ; Chemistry ; Surgery Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Cellular and Composite Structures
Authors: Ali Allateef | Naeem Shalan | Zainab Lafi
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Anticancer activity of liposomal formulation co-encapsulated with coumarin and phenyl butyric acid Anticancer treatments have poor pharmacokinetics, high toxicity to normal cells, and low bioavailability. As nanotechnology has advanced to a new level, many researchers have been motivated to develop a safer and more effective medication delivery method for the treatment of cancer. Nowadays, about 80% of the anticancer medications that have been approved recently are made from natural substances. This study aims to formulate liposomes loaded with coumarin (COM) and 4-phenylbutyric acid (PBA) and evaluate their antitumor effect in vitro. The liposomes were characterized using the dynamic light scattering instrument to determine their size, polydispersity, and charge. The formulated liposomes exhibited a particle size within the desired range of 100– 200 nm, with low polydispersity and suitable charge. Stability tests showed excellent stability of the liposomal formulations over 10 days in terms of size, charge, and polydispersity. High performance liquid chromatography analysis confirmed the successful encapsulation of COM and PBA within the liposomes, with high encapsulation efficiencies observed of 53%–25% for Lipo-PBA and Lipo-COM, respectively. Loading efficiency (LO%) was found to be 9%–5% for Lipo-PBA and Lipo-COM, respectively, which means the drugs were efficiently loaded within the liposome. In vitro cell viability studies demonstrated that the liposomes loaded with both COM and PBA exhibited the most effective inhibition on MDA-MB-231 breast cancer cells (30%) and A549 lung cancer cells (45%), while Lipo-COM showed potent inhibition on HT29 colorectal cancer cells (40%). Encapsulation of the drugs inside liposomes enhanced their cytotoxicity, potentially due to improved penetration into tumor cells. The findings suggest that the formulated liposomes have the potential for future clinical applications with high selectivity toward cancer cells. Coumarin ; Butyric acid ; Chemistry ; Liposome ; Combinatorial chemistry ; Organic chemistry ; Biochemistry Synthesis and Characterization of Heterocyclic Compounds ; Free Radicals and Antioxidants ; Nanoparticle-Based Drug Delivery
Authors: Drahomír Dvorský | Shin‐ichi Inoue | Akari Yoshida | Jiří Kubásek | Jan Duchoň | Esther de Prado | Andrea Školáková | Klára Hosová | Petr Svora | Yoshihito Kawamura
Source: Journal of Magnesium and Alloys (article, 2024-07-01)
Field: Materials Science — Biomaterials

Advantages of rapid solidification over casting of Mg-0.4Zn-1Y alloy The Mg-Y-Zn magnesium alloy system is commonly recognized for its remarkable combination of high strength and ductility, achieved even with minimal amounts of alloying elements. This exceptional performance is attributed to its unique microstructure, which includes Long-Period Stacking Ordered (LPSO) phases or the distinctive microstructure derived from the LPSO phase, referred to as the Mille-Feuille structure (MFS). This study systematically compares the traditional ingot metallurgy method with the rapid solidification technique, coupled with diverse heat treatments and extrusion processes. Microscopic analyses reveal variations in the presence of LPSO phases, Mille-Feuille structure, and grain size, leading to divergent mechanical and corrosion properties. The rapid solidification approach stands out, ensuring superior mechanical properties alongside a reasonable corrosion rate. Materials science ; Casting ; Alloy ; Metallurgy Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Milla Kurki | Alexey M. Nesterenko | Nicolai Etwin Alsaker | Tiago Mendes Ferreira | Sami Kyllönen | Antti Poso | Piia Bartos | Markus S. Miettinen
Source: The Journal of Physical Chemistry B (article, 2024-12-09)
Field: Chemistry — Spectroscopy

Solid-State NMR Validation of OPLS4: Structure of PC-Lipid Bilayers and Its Modulation by Dehydration Atomistic molecular dynamics (MD) simulations are a much-used tool for investigating the structure and dynamics of biomembranes with atomic resolution. The validity of the representations obtained is determined by the accuracy and realism of the MD model (force field). Here, we evaluated the proprietary OPLS4 force field of Schrödinger, Inc. against atomic-resolution experimental data, and compared its performance to CHARMM36, one of the best-performing openly available force fields. As a benchmark, we used high-resolution nuclear magnetic resonance (NMR) order parameters for C-H bonds─directly and reliably calculable from MD simulations─measured in phosphatidylcholine (PC) lipid bilayers under varying hydration conditions. Comparisons were made with two dehydration data sets: for saturated (1,2-dimyristoylphosphatidylcholine, DMPC) lipid bilayers from the literature and for unsaturated (1-palmitoyl-2-oleoylphosphatidylcholine, POPC) lipid bilayers measured here. Our findings indicate that OPLS4 reproduces the structure and dehydration response of PC-lipid bilayers fairly well, even slightly outperforming CHARMM36. Both models' main inaccuracies appear in (1) the order parameter magnitudes in the glycerol backbone and unsaturated carbon segments and (2) the qualitatively differing structural response of the PC headgroup to dehydration compared to experiments. In summary, this work underscores the importance of independent validation for (proprietary) force fields and highlights the striking similarities and nuanced differences between OPLS4 and CHARMM36 in describing biomembranes. Dehydration ; Lipid bilayer ; Chemistry ; Modulation (music) ; Solid-state nuclear magnetic resonance ; Crystallography ; Materials science ; Nuclear magnetic resonance ; Membrane ; Physics ; Biochemistry Advanced NMR Techniques and Applications ; Protein Structure and Dynamics ; Lipid Membrane Structure and Behavior