jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yibo Shen | Patrick Théato | Yosuke Akae
Source: Macromolecules (article, 2024-08-05)
Field: Chemistry — Organic Chemistry

Tailored Polyurethane Synthesis from AB-Type Monomers Inspired by precisely designed protein synthesis from amino acids, we demonstrate precise polyurethane synthesis from novel AB-type monomers exhibiting side chain functionalities to implement an elaborate molecular/material design, which has been difficult to address by a conventional method. To realize this idea, we designed acylazide precursor monomers having alcohol moieties, which can transform into actual AB-type monomer species having isocyanate and alcohol groups by Curtius rearrangement. Polymers from the monomers afforded self-standing films that showed very different mechanical properties from conventional polyurethanes. The detailed kinetic analysis of the Curtius rearrangement and (co)polymerization studies revealed that the polyurethane backbone structure could be flexibly programmed by the choice or combination of monomers. Moreover, the resulting polymers were further functionalized by postpolymerization modification, enabling fine-tuning of their properties. Overall, the utility of this AB-type monomer protocol to implement tailored polyurethane synthesis is thoroughly studied. Polyurethane ; Monomer ; Polymer chemistry ; Polymer science ; Chemistry ; Materials science ; Chemical engineering ; Polymer ; Organic chemistry ; Engineering Synthetic Organic Chemistry Methods ; Polymer composites and self-healing ; Chemical Synthesis and Analysis
Authors: Smriti Dewangan | Varsha Rawat | Alok singh Thakur
Source: ChemistrySelect (article, 2024-06-18)
Field: Chemistry — Organic Chemistry

Imidazolidinones Derivatives As Pioneering Anticancer Agents: Unraveling Insights Through synthesis And Structure‐Activity Exploration Abstract Imidazolidinone derivatives have emerged as promising anticancer agents, captivating the attention of researchers in medicinal chemistry. Imidazolidinones, characterized by their unique chemical structure, have demonstrated versatility in synthetic methodologies. Researchers have developed a variety of derivatives, each with distinct modifications, allowing for fine‐tuning of pharmacological properties. This review explores the journey of imidazolidinone compounds, from synthesis to structure‐activity exploration, and investigates their anticancer mechanistic pathways. The synthesis methodologies, including diverse approaches and reaction conditions, were examined. Structural modifications are discussed, showing the versatility sof imidazolidinone scaffolds. Mechanistic insights into their anticancer mechanisms, in vitro, ex‐vivo and in vivo activities, with their challenges in development are critically analyzed. This paper concludes by emphasizing the potential of imidazolidinone derivatives and suggesting future research directions in the pursuit of novel and effective anticancer therapeutics. Computational biology ; Cognitive science ; Psychology ; Biology Synthesis of heterocyclic compounds ; Synthesis and biological activity ; Click Chemistry and Applications
Authors: Gokul Gopan | M. Arun | Mohamed Adel | M. M. Khader | Hijaz Ahmad
Source: BioNanoScience (article, 2024-12-18)
Field: Materials Science — Polymers and Plastics

Investigation of Multi-modal Binder Optimization Characterization Modeling by Using Metal Oxide Nanoparticles Characterization (materials science) ; Oxide ; Materials science ; Nanotechnology ; Nanocomposite ; Scope (computer science) ; Nanoparticle ; Modal ; Computer science ; Nanoscopic scale ; Composite material ; Metallurgy Polymer Nanocomposites and Properties ; Dielectric materials and actuators ; Conducting polymers and applications
Authors: М. Н. Ефимов | D. G. Muratov | A. L. Klyuev | N. A. Zhilyaeva | A. A. Vasilev | Sveta Zhiraslanovna Ozkan | Г. П. Карпачева
Source: Diamond and Related Materials (article, 2024-01-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrasonic treatment duration: A nuanced parameter in synthesis affecting structural properties and ORR performance of KOH-activated carbon Supercapacitor ; Polyacrylonitrile ; Activated carbon ; Carbon fibers ; Aqueous solution ; Ultrasonic sensor ; Capacitance ; Electrochemistry ; Porosity ; Materials science ; Chemical engineering ; Specific surface area ; Horizontal scan rate ; Oxygen ; Chemistry ; Nanotechnology ; Composite material ; Electrode ; Organic chemistry ; Cyclic voltammetry ; Catalysis ; Physical chemistry ; Polymer Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Advancements in Battery Materials
Authors: Shuang Peng | Yue Gao | Ziyi Zhang | XU Guang-yan | Wenjun Zheng | Feng‐Lei Yang | Jing‐Wei Dai | Zhao‐Yang Li
Source: Chinese Journal of Chemistry (article, 2024-10-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin Crossover <scp>OFF</scp>/<scp>ON</scp> Triggered by Ligand Chemical Doping in an Fe(<scp>III</scp>) Solid Solution<sup>†</sup> Comprehensive Summary Spin crossover (SCO), characterized by distinct high‐spin (HS) and low‐spin (LS) states, has potential applications in memory, electronic, and electroluminescent devices. The OFF/ON switching of SCO is crucial for obtaining bistable magnetic properties. However, there are few strategies for achieving this switching. Herein, based on a ligand chemical doping strategy, we report an Fe(III) solid solution that can be prepared using a ligand chemical doping strategy, enabling not only the OFF/ON switching of SCO but also the fine‐tuning of the spin transition temperature ( T c ) within a 45 K range near room temperature. The experimental results show that when the polar ligand doping ratio reaches 20%, SCO behavior is triggered, and the crystal phase transforms significantly, becoming loose and flexible. Furthermore, T c can be continuously regulated as the ligand‐doping ratio increases. Density functional theory (DFT) calculations reveal that solid packing‐induced molecular distortion blocks SCO, whereas loosely flexible packing triggers SCO via fluorinated ligand chemical doping. Chemistry ; Ligand (biochemistry) ; Doping ; Receptor ; Biochemistry ; Condensed matter physics ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Michael J. Boyle | Ravi Radhakrishnan | Russell J. Composto
Source: Macromolecules (article, 2024-06-26)
Field: Materials Science — Surfaces, Coatings and Films

Molecular Dynamics Study of the Effect of Grafting Density on Ion Diffusivity in a MARTINI Coarse-Grained Strong Polyelectrolyte Brush Because surface-grafted polyelectrolyte brushes (PEBs) are responsive to external stimuli, such as electric fields and ionic strength, PEBs are attractive for applications ranging from drug delivery to separation technologies. Essential to PEB utilization is understanding how critical parameters like grafting density (σ) impact the PEB structure and the dynamics of the PEB and counterions. To study the effect of σ on PEB and the counterion structure and dynamics, we fine-tune a coarse-grained model that retains the chemical specificity of a strong polyelectrolyte, poly[(2-(methacryloyloxy)ethyl) trimethylammonium chloride] (PMETAC), using the MARTINI force field. Using “salt-free” conditions where the counterion concentration balances the charge on the brush, we build coarse-grained (CG) molecular dynamics simulations for MARTINI PMETAC brushes (N = 150 monomers; MW = 31.2 kg/mol) at experimentally relevant values of σ = 0.05, 0.10, 0.20, and 0.40 chains/nm2. Using 5 μs simulations, we investigate the effects of grafting density on the PEB structure, ion dissociation dynamics, polymer mobility, and counterion diffusivity. Results show that competition between electrostatic interactions, steric hindrance, and polymer mobility controls counterion diffusivity. The interplay of these factors leads to diffusivity that depends non-monotonically on σ, with counterion diffusivity peaking at an intermediate σ = 0.10 chains/nm2. Counterion ; Polyelectrolyte ; Chemical physics ; Thermal diffusivity ; Chemistry ; Molecular dynamics ; Ionic bonding ; Polymer ; Ion ; Charge density ; Polymer chemistry ; Chemical engineering ; Computational chemistry ; Thermodynamics ; Organic chemistry ; Physics Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions ; Microfluidic and Capillary Electrophoresis Applications
Authors: EunSuk Lee | Yong-Bum Jo | YeRin Kim | Hojoon Yoon | Sang‐Bae Choi | Baekmin Q. Kim | Subeen Kim | KyuHan Kim
Source: Materials Horizons (article, 2024-12-24)
Field: Materials Science — Materials Chemistry

Processable and controllable all-aqueous gels based on high internal phase water-in-water emulsions Aqueous two-phase systems (ATPSs) have primarily been developed in the form of emulsions to enhance their utilization in green and biocompatible applications. However, numerous challenges have arisen in forming stable and processable water-in-water (W/W) emulsion systems, as well as in fine-tuning the interconnectivity of their internal structure, which can significantly impact their performance. To effectively address these challenges, we elucidate, for the first time, the root cause of the poor stability of W/W emulsions. Leveraging this insight, we successfully stabilize W/W high internal phase emulsions (W/W HIPEs) characterized by an extremely thin continuous phase. This stabilization enables the fine-tuning of interconnectivity between dispersed droplets through photopolymerization of thin continuous phases, resulting in the fabrication of stable and processable all-aqueous gels. This W/W HIPE-based gel fabrication holds promise as a universal technology for a wide range of applications. It facilitates <i>in situ</i> polymerization of the continuous phase of W/W HIPEs, where target molecules are stored in the dispersed phase. Moreover, this method allows easy adjustment of the external release rate or internal transfer rate of target molecules by adjusting the interconnectivity of the internal structures. Materials science ; Aqueous solution ; Phase (matter) ; Aqueous two-phase system ; Emulsion ; Chemical engineering ; Chemistry ; Organic chemistry Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Algal biology and biofuel production
Authors: Qihang Cai | Tianxu Yu | Jiahui Li | Yan Zhao | Jiaqi Hou | Leipeng Xue | Shibo Yu | Chao Yao | Yue‐Ming Li
Source: Chemistry - A European Journal (article, 2024-03-04)
Field: Chemistry — Organic Chemistry

Cu(II)‐Catalyzed Enantioselective Aza‐Friedel‐Crafts Reaction of 1‐Naphthols and Electron‐Rich Phenols with Isatin‐Derived Ketimines New chiral ligands could be obtained by introducing proline moieties and imidazoline moieties to binaphthyl skeletons. The chiral ligands exhibited balanced rigidity and flexibility which could allow the change of the conformations during the reactions on one hand, and could provide sufficient asymmetric induction on the other. The proline moiety could act as a linker connecting the binaphthyl skeletons and the imidazoline moieties as well as a coordinating group for the central metal, and the electronic and steric properties of the imidazoline groups could be carefully fine-tuned by the use of different substituents. In the presence of Cu(II) catalyst bearing such chiral ligands, aza-Friedel-Crafts reaction of 1-naphthols and electron-rich phenols with isatin-derived ketimines provided the desired products with good to excellent yields and up to 99 % ee. The reactions showed good scalability, and excellent ee could still be obtained when the reaction was carried out in gram-scale. Isatin ; Chemistry ; Steric effects ; Enantioselective synthesis ; Catalysis ; Moiety ; Friedel–Crafts reaction ; Asymmetric induction ; Phenols ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry Axial and Atropisomeric Chirality Synthesis ; Catalytic C–H Functionalization Methods ; Asymmetric Synthesis and Catalysis
Authors: Fengyi Yu | Peihao Huang | Dingqin Hu | Shengjie Tang | Ke Yang | Qianguang Yang | Yao Chen | Zeyun Xiao
Source: Solar RRL (article, 2024-03-05)
Field: Materials Science — Polymers and Plastics

A Partial Metal Coordination Strategy toward High‐Performance and Cost‐Effective Electron Transporting Layer for Organic Solar Cells Additives are frequently employed in the active layer of organic solar cells (OSCs) to fine‐tune morphology and improve overall device performance. The use of additive in electron transporting layer (ETL) has garnered less attention. In this study, poly(2‐vinyl pyridine) (P2VP) based cost‐effective ETLs are developed for OSCs. Addition of CoCl 2 to the P2VP affords ETLs with enhanced conductivity and optimized work function. OSCs employing this ETL demonstrate prolonged carrier lifetime, suppressed charge recombination, and achieve higher power conversion efficiencies (PCEc) than the commonly used ETLs such as PFNBr and Phen‐NaDPO. The cost of the P2VP‐Co is merely one‐twentieth of that associated with Phen‐NaDPO or PFNBr. Mechanism studies and density functional theory (DFT) calculations reveal that the partial metal salt coordination of P2VP leaves free pyridine rings for dipole interactions with the Ag electrode, and provides higher electrostatic potentials and larger dipole moments compared to the polymer alone, thereby increasing conductivity. The polymer and metal salt additive strategy demonstrates its effectiveness in boosting device performance, offering valuable possibility for designing novel electronic materials and expanding the applications of widely available polymers. Layer (electronics) ; Organic solar cell ; Electron ; Metal ; Materials science ; Nanotechnology ; Photovoltaic system ; Engineering ; Electrical engineering ; Metallurgy ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Molecular Junctions and Nanostructures
Authors: Zexiang Bi | Yingchen Wu | Geng Chen | Xu Li | Jinxiang Dong
Source: Chemical Engineering Journal (article, 2024-10-12)
Field: Materials Science — Surfaces, Coatings and Films

Hyperbranched anionic surfactant with superwettability and high alkaline resistance from isobutene upgrading Pulmonary surfactant ; Chemistry ; Resistance (ecology) ; Chemical engineering ; Engineering ; Biochemistry Surface Modification and Superhydrophobicity ; Surfactants and Colloidal Systems ; Dendrimers and Hyperbranched Polymers
Authors: Elsa Tsegay Tikue | Su Kyung Kang | Hee Ju Ko | Se Wan Kim | Abduljelil Worku Sabir | Pyung Soo Lee
Source: Microporous and Mesoporous Materials (article, 2024-11-12)
Field: Chemistry — Inorganic Chemistry

Fabrication of LTA zeolite core and UiO-66 shell structures via surface zeta potential modulation and sequential seeded growth for zeolite/polymer composite membranes Zeolite ; Zeta potential ; Membrane ; Composite number ; Chemical engineering ; Fabrication ; Shell (structure) ; Materials science ; Polymer ; Core (optical fiber) ; Modulation (music) ; Nanotechnology ; Composite material ; Chemistry ; Nanoparticle ; Catalysis ; Organic chemistry Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Membrane Separation and Gas Transport
Authors: Kiday Fiseha Gebremedhin | Solomon Dufera Tolcha | Shu‐Kai Yeh
Source: Polymer Engineering and Science (article, 2024-08-07)
Field: Materials Science — Polymers and Plastics

Fabrication of flat and sizeable nanocellular polymethyl methacrylate (PMMA) foam with tunable thermal conductivity Abstract Polymeric nanocell foam is a promising material that faces manufacturing challenges. Producing sizable and thick foams for properties testing has been challenging. This study aims to scale up and understand the foaming mechanism of nanocellular foams by controlling the saturation temperature, pressure, and molecular weight distribution of the matrix to fine‐tune the glass transition temperature of the polymer/gas mixture. The hot‐press foamed samples possess a 100 × 70 × 6 ~ 8 mm 3 dimension and a cell size of less than 200 nm. Bimodal structures can also be created by controlling the critical processing parameters. Introducing 37% microcells into unimodal nanocellular foam reduced the relative density from 0.29 to 0.19. The thermal conductivity of the foams was tuned by controlling the cell size distribution. Unimodal nanofoams have the lowest thermal conductivity for foams of the same density due to the Knudsen effect and tortuosity. The measured thermal conductivity is in agreement with theoretical models. Highlights PMMA nanofoam with a dimension of 100 × 70 × 6–8 mm 3 and cell size below 200 nm. The morphology of nanofoams was tuned to be unimodal and bimodal. The foam density of the bimodal nanofoams was lowered below 0.238 g/cm 3 . The thermal conductivity of foams was tuned by controlling the cell structure. Materials science ; Thermal conductivity ; Composite material ; Glass transition ; Saturation (graph theory) ; Polymer ; Fabrication ; Polymethyl methacrylate ; Conductivity Polymer Foaming and Composites ; Heat and Mass Transfer in Porous Media ; Phase Equilibria and Thermodynamics
Authors: Congjie Chen | Zhen Shan | Bocong Li | Jinjian Wang | Tongtong Liu | Shu‐Fan Li | Hongwei Yang | Jian Su | Gen Zhang
Source: Small (article, 2024-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction of 1D Molecular Conductive Wires Through a Polarized Gene Weaving Strategy for Efficient Electromagnetic Wave Absorption The growing threat of electromagnetic pollution has become a pressing safety concern. Metal-organic framework (MOF) derivatives are considered ideal candidates for mitigating electromagnetic radiation. However, due to the limitations imposed by complex post-processing and disruption of pristine crystal structures, the mechanisms of electromagnetic wave absorption remain unclear, let alone achieving atomic-level regulation in MOF derivatives. Moreover, research on MOF-based electromagnetic wave absorbers (EMWA) has predominantly focused on 2D and 3D structures, leaving 1D MOFs largely unexplored. To address these challenges, a bottom-up polarization gene weaving strategy is proposed to integrate polarizable conjugated groups, thieno(3,2-b)thiophene (TBTT), into two types of conductive MOFs by fine-tuning self-assembly conditions. As expected, both MOFs exhibited strong natural polarization effects. Among them, the 1D linear coordination mode of CuTBTT-1D demonstrated enhanced charge carrier mobility and geometric effects compared to the 2D structure, CuTBTT-2D. The synthesized 1D molecular polarization wire, with a thickness of 2.2 mm, achieved ultra-high reflection loss (-77 dB) and super-wide absorption bandwidth (6.52 GHz). Its performance surpasses that of all known MOF-based EMWAs. This study provides a valuable strategy for the rational design of next-generation 1D MOF EMWA with atomic precision. Materials science ; Polarizability ; Electrical conductor ; Electromagnetic radiation ; Polarization (electrochemistry) ; Optoelectronics ; Absorption (acoustics) ; Nanotechnology ; Chemistry ; Optics ; Physics ; Molecule ; Composite material Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Wenhao Yang | Hao Liu | Shaojie Li | Jingjie Luo | Changhai Liang
Source: Industrial & Engineering Chemistry Research (article, 2024-06-18)
Field: Chemistry — Inorganic Chemistry

Selective Hydrogenation of Adiponitrile to Hexamethylenediamine by Supported Co Catalyst under Alkali-Free Conditions Selective hydrogenation of adiponitrile (ADN) is an important strategy to produce high-value-added hexamethylenediamine (HMDA) that plays a crucial role in the development of engineering plastics. Herein, alkali-free catalytic hydrogenation of adiponitriles with a high yield of HMDA was conquered by supported Co catalysts with fine-tuned Co-support interaction. Characterizations including XRD, TEM, XPS, hydrogen temperature-programmed reduction/desorption experiments (H2-TPR / H2-TPD), and in situ FTIR spectroscopy of substrate were carried out to understand in-depth the specific selectivity toward HMDA modulated by structural advantages. The promoted H2 activation ability with the modulated electronic environment of Co/SiO2-400 was correlated with better alkali-free reactivity. It displayed 85.4% HMDA yields under a greatly reduced activation energy (56.9 kJ/mol) with a reaction rate constant k1 of 0.15 min–1. The catalyst maintains high catalytic stability even after 5 reaction cycles, which can be effectively applied for the hydrogenation of ADN to produce hexamethylenediamine under mild and alkali-free conditions. Hexamethylenediamine ; Catalysis ; Alkali metal ; Chemistry ; Organic chemistry ; Inorganic chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis for Biomass Conversion
Authors: Mojtaba Azizi | Seid Mahdi Jafari | Sadegh Rostamnia
Source: Nanoscale Advances (article, 2024-12-11)
Field: Chemistry — Organic Chemistry

Controlled bioreduction of silver ions to nanosized particles on a porous magnetic-biopolymer of carboxymethyl cellulose, Fe<sub>3</sub>O<sub>4</sub>/CMC-Ag NPs, serving as a sustainable nanocatalyst A magnetic-biopolymer composite of carboxymethyl cellulose (CMC), designated as Fe<sub>3</sub>O<sub>4</sub>@CMC, was synthesized featuring remarkable stability and an active surface with a green biosynthetic method. This composite was engineered to serve as a substrate for stabilizing silver nanoparticles (Ag NPs) with enhanced functional properties. The catalytic efficacy of the nanocatalyst, incorporating Ag NPs at concentrations of 3%, 7%, and 10%, was evaluated for the reduction of the toxic compound 4-nitrophenol to the beneficial 4-aminophenol. Among the tested configurations, the formulation containing 10% silver nanoparticles, in conjunction with Euphorbia plant extract as a bioreducing agent, exhibited the highest reduction efficiency and favorable reaction kinetics, rendering it the optimal choice. The apparent rate constant (<i>K</i> <sub>app</sub>) was assessed by fine-tuning the catalyst parameters, while the reaction mechanism was further elucidated by adjusting the concentrations of NaBH<sub>4</sub> and 4-nitrophenol. Notably, the catalyst demonstrated good stability over five consecutive reduction cycles and could be easily retrieved from the reaction mixture using an external magnet. Carboxymethyl cellulose ; Biopolymer ; Porosity ; Cellulose ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Ion ; Organic chemistry ; Polymer ; Sodium Nanomaterials for catalytic reactions ; Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications
Authors: Saif Alden J. Mohammed | Raad M. S. Al-Haddad | Bilal K. Al‐Rawi
Source: Journal of Optics (article, 2024-03-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

NIR laser effect on cancer cell lines activity by using Fe3O4@Cu@SiO2 core–shell nanoparticles Materials science ; Core (optical fiber) ; Optics ; Laser ; Nanoparticle ; Shell (structure) ; Nanotechnology ; Optoelectronics ; Physics ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nonlinear Optical Materials Studies