jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jamie Allen | Jörg Saßmannshausen | Kuldip Singh | Alexander F. R. Kilpatrick
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Helical dinuclear 3d metal complexes with bis(bidentate) [S,N] ligands: synthesis, structural and computational studies A diprotic bis(β-thioketoimine) ligand precursor featuring a flexible 4,4'-methylbis(aniline) linker, H<sub>2</sub>2, was synthesised <i>via</i> treatment of the corresponding bis(β-ketoimine) with Lawesson's reagent. Lithiation of H<sub>2</sub>2 and coordination with one equivalent of d-block metal(II) chlorides MCl<sub>2</sub>(THF)<sub><i>x</i></sub> (M = Fe, Co and Zn) yielded a corresponding series of homoleptic dinuclear complexes, [M<sub>2</sub>(μ-2)<sub>2</sub>]. X-ray diffraction analysis reveals a tetrahedral geometry for the two metals and a double-stranded helicate structure arising from inter-strand face-face π-stacking. These interactions create a helical 'twist' of <i>ca.</i> 70°. Utilising a bulky mononucleating β-thioketoiminate ligand, [3]<sup>-</sup>, the analogous series of homoleptic monometallic complexes, [M(3)<sub>2</sub>] (M = Fe, Co and Zn), were prepared and characterised by spectroscopic and analytical techniques. A comprehensive DFT study of all complexes reveals a stronger M-S bonding compared to M-N due to a higher degree of covalency. Solution magnetic studies and natural bonding orbital calculations on the mono- and dinuclear iron and cobalt complexes are consistent with high-spin tetrahedral Fe(II) and Co(II) centres, and cyclic voltammetry reveals both oxidation and reduction processes are accessible. Denticity ; Reagent ; Aniline ; Chemistry ; Ligand (biochemistry) ; Linker ; Coordination complex ; Metal ; Stereochemistry ; Organic chemistry ; Receptor ; Computer science Synthesis and Reactivity of Sulfur-Containing Compounds ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Bowen Sun | Yue Shi | Jiaqi Guo | Zhenguang Wang
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Fabrication of highly luminescent and thermally stable composites of sulfur nanodots through surface modification and assembly Sulfur nanodots (S-dots) have emerged as a promising luminescent material to excel over traditional heavy metal-based quantum dots. However, their relatively low emission efficiency and poor thermal stability in the solid state have limited their wide applications in photoelectric devices. In this work, highly luminescent, with a photoluminescence quantum yield higher than 50%, and thermally stable composites of S-dots were produced through modulating their surface states and aggregation behaviors by introducing pyromellitic dianhydride (PMDA) and benzoyleneurea (BEU), respectively. PMDA eliminated the relatively short-lived surface states and defects on the surface of S-dots and BEU regulated the aggregation states and facilitated the energy transfer from BEU to S-dots. The as-obtained composites also showed significantly improved thermal stability compared to S-dots, aided by the hydrophobic chemical groups and dense matrix of PMDA and BEU, which extended their applications in fabricating light-emitting diodes. Our presented results provide a new approach to produce highly luminescent S-dots, which widen their applications in the fields of bioimaging, sensing, photoelectric devices, and environmental science. Nanodot ; Materials science ; Luminescence ; Fabrication ; Surface modification ; Composite material ; Sulfur ; Pyromellitic dianhydride ; Thermal stability ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Layer (electronics) ; Metallurgy Synthesis and properties of polymers ; Flame retardant materials and properties ; Carbon and Quantum Dots Applications
Authors: Muthu Vignesh Vellayappan | Francisco J. Duarte | Cyrille Sollogoub | Justin Dirrenberger | Alain Guinault | Jessica E. Frith | Helena C. Parkington | Andrey Molotnikov | Neil R. Cameron
Source: Small (article, 2024-07-01)
Field: Materials Science — Biomaterials

Creation of Grooved Tissue Engineering Scaffolds from Architectured Multilayer Polymer Composites by a Tuneable One‐Step Degradation Process The surface properties of biomaterials interact directly with biological systems, influencing cellular responses, tissue integration, and biocompatibility. Surface topography plays a critical role in cardiac tissue engineering by affecting electrical conductivity, cardiomyocyte alignment, and contractile function. Current methods for controlling surface properties and topography in cardiac tissue engineering scaffolds are limited, expensive, and lack precision. This study introduces a low-cost, one-step degradation process to create scaffolds with well-defined micro-grooves from multilayered 3D printed poly(lactic acid)/thermoplastic polyurethane composites. The approach provides control over erosion rate and surface morphology, allowing easy tuning of scaffold topographical cues for tissue engineering applications. The findings reported in this study provide a library of easily tuneable scaffold topographical cues. A strong dependence of neonatal rat cardiomyocyte (NRCM) contact guidance with the multilayers' dimension and shape in partially degraded polylactic acid (PLA)/thermoplastic polyurethane (TPU) samples is observed. NRCMs cultured on samples with a layer thickness of 13 ± 2 µm and depth of 4.7 ± 0.2 µm demonstrate the most regular contractions. Hence, the proposed fabrication scheme can be used to produce a new generation of biomaterials with excellent controllability determined by multilayer thickness, printing parameters, and degradation treatment duration. Materials science ; Scaffold ; Thermoplastic polyurethane ; Polylactic acid ; Tissue engineering ; Biocompatibility ; Composite material ; Degradation (telecommunications) ; Polyester ; Polymer ; Fabrication ; Process (computing) ; Biomedical engineering ; Elastomer ; Computer science Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; 3D Printing in Biomedical Research
Authors: Xinhui Jin | Dejie Mo | Lirong Feng | Dong Wang | Bao‐Lian Su | Xiaohui Guo
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Amino-functionalized and Na <sup>+</sup> pre-intercalated three-dimensional Ti <sub>3</sub>C <sub>2</sub>T <sub> <i>x</i> </sub> film aerogel with excellent electrochemical performances for supercapacitor Precise modulation of the pore structure and modification of the surface groups (–NH<sub>2</sub>) of MXene aerogels by the solid foaming method in combination with Na<sup>+</sup> pre-intercalation can significantly increase the layer spacing and change the electronic structure of MXene, thereby significantly optimizing its electrochemical performance. The three-dimensional (3D) network structure provides numerous active sites on the surface of MXene and provides more ion transfer pathways and the large layer spacing allows electrolyte ions fast transport and the surface groups provide more active sites for the pseudocapacitive reaction. As a result, the prepared Na-Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> (where T is –O, –OH, –F, and/or –NH<sub>2</sub>, and <i>x</i> represents the number of such groups) film aerogel delivers a high mass specific capacitance of 560 F·g<sup>−1</sup> and excellent cycling performance of 94.5% capacitance retention after 12,000 cycles in 0.5 M H<sub>2</sub>SO<sub>4</sub>. In addition, the flexible all-solid-state supercapacitor (ASC) composed of MXene film electrodes has excellent specific capacitance ~ 277 F·g<sup>−1</sup> and high energy density ~ 52.8 Wh·kg<sup>−1</sup> at 1600 W·kg<sup>−1</sup>. Therefore, this work not only proposes a feasible synthetic method that can precisely regulate the pore structure and surface features of film aerogels, but also demonstrates the broad application prospects of aerogel materials in wearable power devices. Electrochemistry ; Aerogel ; Materials science ; Supercapacitor ; Nanotechnology ; Chemical engineering ; Inorganic chemistry ; Physical chemistry ; Electrode ; Chemistry Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions
Authors: Hamid Mehdipour | Peter Kratzer | Saeedeh Sarabadani Tafreshi | Oleg V. Prezhdo
Source: The Journal of Physical Chemistry Letters (article, 2024-07-26)
Field: Materials Science — Materials Chemistry

Accelerated Electron–Hole Separation at the Organic–Inorganic Anthracene/Janus MoSSe Interface Organic light-absorbing materials with two-dimensional semiconductor layers as contact electrodes are promising for efficient and flexible low-cost solar cells. Considering anthracene as an absorber and a MoSSe Janus monolayer, we use non-adiabatic molecular dynamics to show that electron transfer from anthracene to MoSSe is faster on the Se side than the S side. The transfer from anthracene to MoS<sub>2</sub> and MoSe<sub>2</sub> monolayers takes intermediate times. As a rule, we find that a shorter adsorption distance produces a stronger donor-acceptor coupling. The smaller distance on the Se side is rationalized by the attractive force between the intrinsic dipole moment of the Janus structure and that of the molecule induced due to adsorption. Quantum coherence also affects the transfer time. The study provides detailed insights into adsorption of molecules on Janus structures and the resulting electronic and electron vibrational interactions. The results suggest that the dipole interaction plays an important role in the thermodynamic stability, alignment of electronic levels, and electron vibrational dynamics. Janus ; Anthracene ; Interface (matter) ; Electron ; Materials science ; Environmental chemistry ; Chemistry ; Photochemistry ; Nanotechnology ; Physics ; Physical chemistry ; Adsorption Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Spectroscopy and Quantum Chemical Studies
Authors: K. Abdur-Rashid | Shraman K. Saha | Jules Mugisha | Sam Teale | Sasa Wang | Meelad Saber | Alan J. Lough | Edward H. Sargent | Ulrich Fekl
Source: Chemistry - A European Journal (article, 2024-01-17)
Field: Materials Science — Materials Chemistry

Organic Polar Crystals, Second Harmonic Generation, and Piezoelectric Effects from Heteroadamantanes in the Space Group R3m Polar crystalline materials, a subset of the non-centrosymmetric materials, are highly sought after. Their symmetry properties make them pyroelectric and also piezoelectric and capable of second-harmonic generation (SHG). For SHG and piezoelectric applications, metal oxides are commonly used. The advantages of oxides are durability and hardness - downsides are the need for high-temperature synthesis/processing and often the need to include toxic metals. Organic polar crystals, on the other hand, can avoid toxic metals and can be amenable to solution-state processing. While the vast majority of polar organic molecules crystallize in non-polar space groups, we found that both 7-chloro-1,3,5-triazaadamantane, for short Cl-TAA, and also the related Br-TAA (but not I-TAA) form polar crystals in the space group R3m, easily obtained from dichloromethane solution. Measurements confirm piezoelectric and SHG properties for Cl-TAA and Br-TAA. When the two species are crystallized together, solid solutions form, suggesting that properties of future materials can be tuned continuously. Piezoelectricity ; Polar ; Pyroelectricity ; Dichloromethane ; Second-harmonic generation ; Materials science ; Group (periodic table) ; Space group ; Molecule ; Crystallography ; Chemistry ; Optoelectronics ; Organic chemistry ; Ferroelectricity ; Optics ; X-ray crystallography ; Composite material ; Physics ; Dielectric Solid-state spectroscopy and crystallography ; Inorganic Fluorides and Related Compounds ; Molecular Spectroscopy and Structure
Authors: Min Ryu | Jongsun Yoon | Minji Chae | Hyun Joon Chun | Hyomin Lee
Source: Advanced Functional Materials (article, 2024-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi‐Level Wettability Patterned Porous Matrix for Advanced Optical Information Encryption Abstract In the rapidly evolving landscape of information security, the demand for optical encryption techniques based on wettability patterning, which allows decryption without sophisticated devices and complex procedures, is progressively increasing. However, conventional approaches based on binary wettability patterned surfaces impose significant constraints in their practical use for high‐level information security. Herein, a novel approach to optically encrypt information through multi‐level wettability patterning is introduced on a porous polymer matrix synthesized from vinyl methacrylate (VMA) and poly(ethylene glycol) diacrylate (PEGDA). By employing the thiol‐ene click reaction, precise patterning of functional groups is achieved that exhibit distinct wettability responses to aqueous solutions with varying surface tensions, as well as pH‐responsive and fluorescent markers. This multi‐level wettability system surpasses traditional binary hydrophilic/hydrophobic patterns by providing enhanced control over wettability states, resulting in higher‐level encryption of information. The integration of pH and fluorescence responsivity further elevates the complexity and security of the encrypted information, making it decipherable only under specific and controlled conditions. The innovative approach offers a highly secure, robust, and customizable encryption method, redefining the potential of optical encryption technologies. Materials science ; Wetting ; Encryption ; Porosity ; Matrix (chemical analysis) ; Nanotechnology ; Porous medium ; Composite material ; Computer science ; Computer network Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Data Storage Technologies ; Copper-based nanomaterials and applications
Authors: Jaume Ramon Otaegui | Yannick Bertschy | Lorenzo Vallan | Falko Schmidt | Adarsh B. Vasista | Jose García-Guirado | Claudio Roscini | Romain Quidant | Jordi Hernando
Source: Advanced Optical Materials (article, 2024-07-04)
Field: Materials Science — Materials Chemistry

Light Phase Modulation with Transparent Paraffin‐Based Phase Change Materials Abstract Phase change materials (PCM) have greatly contributed to optics with applications ranging from rewritable memories to smart windows. This is possible thanks to the variation in optical properties that PCMs undergo upon thermally‐induced phase change. However, this behavior is accompanied by a loss of optical transparency in one (or more) of their phases, posing a major limitation for transmission‐based functionalities. Here this challenge is addressed by producing PCM‐based composites that remain transparent in the visible spectrum during their phase transition. The cornerstone of this innovative material is the use of 30 nm‐in‐size nanoparticles of paraffin as PCMs, which minimizes the scattering within the polymer host matrix regardless of the paraffin's phase. To demonstrate the potential of this approach, it is shown that thin composite layers can modulate the phase of the incident visible light using temperature, achieving uniform phase profiles with maximum phase shifts up to π radians. Notably, the composites studied exhibit up to threefold larger phase changes for the same input power over reference thermo‐optical materials like polydimethylsiloxane. These findings position paraffin‐based composites as promising materials for various thermo‐optical applications, including wavefront shaping and aberration correction, with the potential to significantly impact a variety of optical technologies. Materials science ; Phase (matter) ; Modulation (music) ; Phase change ; Phase modulation ; Optoelectronics ; Optics ; Engineering physics ; Acoustics Phase-change materials and chalcogenides ; Transition Metal Oxide Nanomaterials ; Chalcogenide Semiconductor Thin Films
Authors: Dong Wan | Yanan Wu | Yujun Liu | Yonghui Liu | Jie Pan
Source: Pharmaceutics (article, 2024-06-14)
Field: Materials Science — Biomaterials

Advances in 2,3-Dimethylmaleic Anhydride (DMMA)-Modified Nanocarriers in Drug Delivery Systems Cancer represents a significant threat to human health. The cells and tissues within the microenvironment of solid tumors exhibit complex and abnormal properties in comparison to healthy tissues. The efficacy of nanomedicines is inhibited by the presence of substantial and complex physical barriers in the tumor tissue. The latest generation of intelligent drug delivery systems, particularly nanomedicines capable of charge reversal, have shown promise in addressing this issue. These systems can transform their charge from negative to positive upon reaching the tumor site, thereby enhancing tumor penetration via transcytosis and promoting cell internalization by interacting with the negatively charged cell membranes. The modification of nanocarriers with 2,3-dimethylmaleic anhydride (DMMA) and its derivatives, which are responsive to weak acid stimulation, represents a significant advance in the field of charge-reversal nanomedicines. This review provides a comprehensive examination of the recent insights into DMMA-modified nanocarriers in drug delivery systems, with a particular focus on their potential in targeted therapeutics. It also discusses the synthesis of DMMA derivatives and their role in charge reversal, shell detachment, size shift, and ligand reactivation mechanisms, offering the prospect of a tailored, next-generation therapeutic approach to overcome the diverse challenges associated with cancer therapy. Nanocarriers ; Drug delivery ; Nanomedicine ; Nanotechnology ; Internalization ; Drug ; Chemistry ; Pharmacology ; Medicine ; Nanoparticle ; Materials science ; Cell ; Biochemistry Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Lorenzo Miele | Emilia Di Lorenzo | Céline Guissart | Ernesto Di Maio
Source: Heliyon (article, 2024-06-01)
Field: Materials Science — Polymers and Plastics

Liquid foaming of TPU with Methylal This work investigates the peculiarities of using a liquid blowing agent, namely dimethoxymethane (Methylal) to foam a thermoplastic polyurethane (TPU) in the laboratory practice of batch foaming equipment. We preliminarily measured thermodynamic properties of the polymer/gas system relevant to foaming, namely the vapor-liquid pressures at the TPU foaming temperatures. Three different paths were then explored for foaming. First, we used Methylal under its liquid-vapor equilibrium condition, in which both liquid and vapor are present. Secondly, we used Methylal in the liquid state to experiment with liquid foaming strategies. We have observed specific aspects, details, and issues related to the use of liquid blowing agents and devised strategies to deal with them. Finally, we used Methylal as a co-blowing agent together with CO<sub>2</sub>. In all cases, we examined the impact of pressure, pressure drop rate, and temperature on foam density and morphology. Overall, liquid foaming has proven to be a viable technique and Methylal an effective blowing agent, especially in cooperation with other gaseous blowing agents, where it significantly improves the expansion ratio of the final product. Dimethoxymethane ; Materials science ; Blowing agent ; Thermoplastic polyurethane ; Polyurethane ; Chemical engineering ; Polymer ; Foaming agent ; Composite material ; Organic chemistry ; Chemistry ; Methanol ; Elastomer Polymer Foaming and Composites ; Phase Equilibria and Thermodynamics ; Carbon dioxide utilization in catalysis
Authors: A. Juhász | Monika Nanys | Balázs Pinke | Alexandre Fadel | Marcin Godzierz | K Tóth | Kolos Molnár | Dávid Juriga | Angéla Jedlovszky‐Hajdú
Source: Macromolecular Rapid Communications (article, 2024-01-11)
Field: Materials Science — Biomaterials

Formation of Three‐Dimensional Polysuccinimide Electrospun Fiber Meshes Induced by the Combination of CaCl<sub>2</sub> and Humidity Even though electrospinning is getting more and more attention, the preparation of 3D nanofibrous meshes is still a big challenge that limits the application of electrospun materials, especially in tissue engineering. To overcome this problem, several solutions are introduced but most of them focus on the postprocessing of the electrospun meshes. This paper presents a straightforward novel method that utilizes the joint effect of the addition of CaCl<sub>2</sub> and the relative environmental humidity (RH), which can induce the random 3D formation of polysuccinimide (PSI) electrospun fibers with different such as wrinkled or ribbon-like structures. Although the effect of humidity and inorganic salt additives on the micro and macrostructure of electrospun fibers is known, the connection between the two in this manner has never been presented. To investigate the effect, fibers with different PSI and CaCl<sub>2</sub> concentrations at different humidity RH levels are prepared, and their microstructure is visualized with high-resolution scanning electron microscopy (SEM). To reveal the nature of the interaction between the polymer and the CaCl<sub>2</sub>, Fourier-transformed infrared (FTIR), X-ray diffraction (XRD), and thermogravimetry (TGA) measurements are carried out and 3D nanofibrous structures are obtained. Polygon mesh ; Electrospinning ; Materials science ; Fiber ; Computer science ; Composite material ; Polymer ; Computer graphics (images) Electrospun Nanofibers in Biomedical Applications ; Surface Modification and Superhydrophobicity ; Advanced Sensor and Energy Harvesting Materials