jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jie Cao | Xiaoyu Luo | Shenglong Zhou | Zhixin Wu | Qi Zhao | Hua Gu | Wen Wang | Zhilin Zhang | Kaiyue Zhang | Kai-Yun Li | Jingkun Xu | Ximei Liu | Baoyang Lu | Kaiwen Lin
Source: International Journal of Molecular Sciences (article, 2023-01-22)
Field: Materials Science — Polymers and Plastics

Isoindigo–Thiophene D–A–D–Type Conjugated Polymers: Electrosynthesis and Electrochromic Performances Four novel isoindigo-thiophene D-A-D-type precursors are synthesized by Stille coupling and electrosynthesized to yield corresponding hybrid polymers with favorable electrochemical and electrochromic performances. Intrinsic structure-property relationships of precursors and corresponding polymers, including surface morphology, band gaps, electrochemical properties, and electrochromic behaviors, are systematically investigated. The resultant isoindigo-thiophene D-A-D-type polymer combines the merits of isoindigo and polythiophene, including the excellent stability of isoindigo-based polymers and the extraordinary electrochromic stability of polythiophene. The low onset oxidation potential of precursors ranges from 1.10 to 1.15 V vs. Ag/AgCl, contributing to the electrodeposition of high-quality polymer films. Further kinetic studies illustrate that isoindigo-thiophene D-A-D-type polymers possess favorable electrochromic performances, including high optical contrast (53%, 1000 nm), fast switching time (0.8 s), and high coloration efficiency (124 cm<sup>2</sup> C<sup>-1</sup>). These features of isoindigo-thiophene D-A-D-type conjugated polymers could provide a possibility for rational design and application as electrochromic materials. Electrosynthesis ; Electrochromism ; Thiophene ; Conjugated system ; Polymer ; Materials science ; Electrochromic devices ; Conductive polymer ; Polymer chemistry ; Electrochemistry ; Chemistry ; Organic chemistry ; Electrode ; Composite material ; Physical chemistry Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Analytical Chemistry and Sensors
Authors: Hongye Wang | Zhaoting Li | Rongheng Dai | Ning Jiao | Song Song
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

An efficient and mild oxidative approach from thiols to sulfonyl derivatives with DMSO/HBr A mild and practical method for synthesizing sulfonyl derivatives, which have a wide range of applications in pharmaceuticals, materials, and organic synthesis, was described through the oxidative functionalization of thiols with DMSO/HBr. The simple conditions, low cost and ready availability of DMSO/HBr, as well as the versatility of the transformations, make this strategy very powerful in synthesizing a variety of sulfonyl derivatives including sulfonamides, sulfonyl fluorides, sulfonyl azides, and sulfonates. Mechanistic studies revealed that DMSO served as the terminal oxidant, and HBr acted as both a nucleophile and a redox mediator to transfer the oxygen atom. Sulfonyl ; Chemistry ; Nucleophile ; Combinatorial chemistry ; Redox ; Oxidative phosphorylation ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Synthesis and Catalytic Reactions
Authors: Wenting Cai | Tianyi Shen | Dong Wang | Tingting Li | Jing Yu | Chen Peng | Ben Zhong Tang
Source: Frontiers in Chemistry (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Efficient antibacterial AIEgens induced ROS for selective photodynamic treatment of bacterial keratitis Bacterial keratitis (BK) is an acute infection of the cornea, accompanied by uneven epithelium boundaries with stromal ulceration, potentially resulting in vision loss. Topical antibiotic is the regular treatment for BK. However, the incidence rate of multidrug-resistant bacteria limits the application of traditional antibiotics. Therefore, a cationic aggregation-induced emission luminogens (AIEgens) named TTVP is utilized for the treatment of BK. TTVP showed no obvious cytotoxicity in maintaining the normal cell morphology and viability under a limited concentration, and revealed the ability to selectively combine with bacteria in normal ocular environment. After light irradiation, TTVP produced reactive oxygen species (ROS), thus exerting efficient antibacterial ability <i>in vitro</i>. What's more, in rat models of <i>Staphylococcus aureus</i> (<i>S. aureus</i>) infection, the therapeutic intervention of TTVP lessens the degree of corneal opacity and inflammatory infiltration, limiting the spread of inflammation. Besides, TTVP manifested superior antibacterial efficacy than levofloxacin in acute BK, endowing its better vision salvage ability than conventional method. This research demonstrates the efficacy and advantages of TTVP as a photodynamic drug in the treatment of BK and represents its promise in clinical application of ocular infections. Photodynamic therapy ; Chemistry ; Microbiology ; Biology Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Photodynamic Therapy Research Studies
Authors: Yun-Mi Hur | Kyoung‐Ik Min
Source: Small Structures (article, 2023-01-18)
Field: Materials Science — Biomaterials

Covalently Self‐Assembled Peptide‐Based Hydrolase Mimic for Realizing Exceptional Catalytic Longevity in Foreign Environments As a de novo design of artificial enzymes, peptide assembly is receiving enormous attention. However, the development of durable peptide‐based biocatalysts that can resist undesirable deformation and loss of function in non‐native environments is challenging. Herein, a covalently self‐assembled, peptide‐based hydrolase mimic (referred to as a nanopepzyme) with exceptional stability regardless of the changes in the external environment is reported. The photocrosslinking of decapeptides, YYHHHHHHYY, leads to the formation of well‐defined nanospheres with multiple catalytic histidine residues protruding from their surfaces. The nanopepzyme not only exhibits extraordinary long‐term stability even after 6 months but also maintains its structures under adverse environmental conditions (pH, temperature, ion strength, and organic solvents). In addition, the nanopepzyme demonstrates hydrolase‐like activity and is effective as a significantly durable biocatalyst, as verified by the model reactions following incubation under various harsh conditions. This study expands the scope of peptide assembly for the preparation of peptide‐based biocatalysts that can be applied in considerably harsh foreign environments. Peptide ; Hydrolase ; Covalent bond ; Chemistry ; Catalysis ; Biocatalysis ; Combinatorial chemistry ; Nanotechnology ; Artificial enzyme ; Enzyme ; Materials science ; Biochemistry ; Organic chemistry ; Reaction mechanism Supramolecular Self-Assembly in Materials ; Antimicrobial Peptides and Activities ; Chemical Synthesis and Analysis
Authors: Roman O. Starostin | Alexandra Ya. Freidzon | С. П. Громов
Source: International Journal of Molecular Sciences (article, 2023-08-29)
Field: Chemistry — Physical and Theoretical Chemistry

Theoretical Study of Structure and Photophysics of Homologous Series of Bis(arylydene)cycloalkanones Photophysical properties of a series of bis(arylydene)cycloalkanone dyes with various donor substituents are studied using quantum chemistry. Their capacity for luminescence and nonradiative relaxation through <i>trans-cis</i> isomerization is related to their structure, in particular, to the donor capacity of the substituents and the degree of conjugation due to the central cycloalkanone moiety. It is shown that cyclohexanone central moiety introduces distortions and disrupts the conjugation, thus leading to a nonmonotonic change in their properties. The increasing donor capacity of the substituents causes increase in the HOMO energy (rise in the oxidation potential) and decrease in the HOMO-LUMO gap, which results in the red shift of the absorption spectra. The ability of the excited dye to relax through fluorescence or through <i>trans-cis</i> isomerization is governed by the height of the barrier between the Franck-Condon and S1-S0 conical intersection regions on the potential energy surface of the lowest π-π* excited state. This barrier also correlates with the donor capacity of the substituents and the degree of conjugation between the central and donor moieties. The calculated fluorescence and <i>trans-cis</i> isomerization rates are in good agreement with the observed fluorescence quantum yields. Homologous series ; Series (stratigraphy) ; Homologous chromosome ; Computational biology ; Chemistry ; Biology ; Genetics ; Crystallography ; Paleontology Photochemistry and Electron Transfer Studies ; Synthesis and Properties of Aromatic Compounds ; Photochromic and Fluorescence Chemistry
Authors: Alfonso Martínez‐Felipe | Daniel Zaton | Martín Castillo‐Vallés | Asia Baldini | Jonathan Pease | Natalie Leader | Nurul Fadhilah Kamalul Aripin | Marco Giacinti-Baschetti | M. Blanca Ros
Source: Journal of Molecular Liquids (article, 2023-09-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Bent-core liquid crystals joining the ethylene-oxide/lithium ion tandem: Ionic conductivity and dielectric response towards new electrolytes for energy applications We report the dielectric and conductivity response of three materials containing bent-core and tetra(ethylene-oxide) moieties, and their complexes doped with lithium triflate salts, as new potential nanostructured electrolytes. Whilst the pristine bent-core compounds do not show mesomorphism, the doped materials display smectic mesophases inside indium tin oxide cells assisted by the selective solvation of the lithium ions in the ethylene-oxide blocks. The dielectric response of the materials in the high-frequency range is controlled by the chemical composition of the bent-core structure, and the presence of lithium ions promotes direct current conductivity at low frequencies, in the σdc ∼ 10-5 S cm-1 range, which can be enhanced to σdc ∼ 10-4 S cm-1 via trans-to-cis photoisomerization of azobenzene groups. The dynamic and dual character of these materials (responding to low and high frequency electrical fields), the formation of ferroelectric crystals capable to store energy, and their interactions with light, will be applied to develop new energy devices. Materials science ; Electrolyte ; Ethylene oxide ; Lithium (medication) ; Conductivity ; Ionic conductivity ; Oxide ; Trifluoromethanesulfonate ; Dielectric ; Indium tin oxide ; Ion ; Inorganic chemistry ; Chemical engineering ; Nanotechnology ; Chemistry ; Optoelectronics ; Organic chemistry ; Physical chemistry ; Electrode ; Composite material ; Thin film ; Copolymer Liquid Crystal Research Advancements ; Nonlinear Dynamics and Pattern Formation ; Surfactants and Colloidal Systems
Authors: Yanbang Li | Yue Sun | William P. Kopcha | Jianyuan Zhang
Source: Chinese Journal of Chemistry (article, 2023-03-31)
Field: Chemistry — Organic Chemistry

Advances in Regioselective Functionalization of Endohedral Metallofullerenes<sup>†</sup> Comprehensive Summary Endohedral metallofullerenes (EMFs) are a family of molecules with metal clusters or ions encapsulated inside a fullerene cage. Their unique structures provide a powerful interface for organic chemists to manipulate metal elements. Over a decade ago, many reactions on empty fullerenes were adopted for EMFs, resulting in a series of reactions that are well‐established and reviewed in the literature. In recent years, new topics have emerged in EMF chemistry. First, new addition reactions were developed, notably some that are not based on known empty‐fullerene reactions. Second, considerable progress has been made on regioselective multi‐additions on EMFs. Finally, EMFs have been covalently conjugated with fullerene C 60 to form functional materials. This Recent Advances article will focus on these new developments and discuss their implication for future directions of EMFs. Chemistry ; Fullerene ; Regioselectivity ; Nanotechnology ; Conjugated system ; Organic chemistry ; Materials science ; Catalysis ; Polymer Fullerene Chemistry and Applications ; Graphene research and applications ; Synthesis and Properties of Aromatic Compounds
Authors: T. Ukegawa | Toru Komatsu | Mayano Minoda | Takuya Matsumoto | T. Iwasaka | Tadahaya Mizuno | Ryo Tachibana | Shingo Sakamoto | Kenjiro Hanaoka | Hiroyuki Kusuhara | Kazufumi Honda | Rikiya Watanabe | Yasuteru Urano
Source: Advanced Science (article, 2023-12-22)
Field: Materials Science — Materials Chemistry

Thioester‐Based Coupled Fluorogenic Assays in Microdevice for the Detection of Single‐Molecule Enzyme Activities of Esterases with Specified Substrate Recognition Single-molecule enzyme activity assay is a platform that enables the analysis of enzyme activities at single proteoform level. The limitation of the targetable enzymes is the major drawback of the assay, but the general assay platform is reported to study single-molecule enzyme activities of esterases based on the coupled assay using thioesters as substrate analogues. The coupled assay is realized by developing highly water-soluble thiol-reacting probes based on phosphonate-substituted boron dipyrromethene (BODIPY). The system enables the detection of cholinesterase activities in blood samples at single-molecule level, and it is shown that the dissecting alterations of single-molecule esterase activities can serve as an informative platform for activity-based diagnosis. Enzyme ; Chemistry ; Substrate (aquarium) ; Esterase ; BODIPY ; Thioester ; Combinatorial chemistry ; Enzyme assay ; Molecule ; Biochemistry ; Fluorescence ; Organic chemistry ; Biology Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Click Chemistry and Applications
Authors: Rafael Gonçalves Licursi de Mello
Source: Micromachines (article, 2023-07-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurfaces and Blinking Jamming: Convergent Study, Comparative Analysis, and Challenges Blinking jamming is an active self-screening technique performed by at least two aircraft to tackle monopulse radars and all complexity related thereto. Nowadays, the technique can be performed with digital radiofrequency memories (DRFMs), which are cumbersome, complex, expensive, need a dedicated compartment and antenna, and introduce spurs in the signals. In this paper, we propose an alternative to the implementation of blinking jamming with DRFMs, namely with reconfigurable metasurfaces. By covering the aircraft parts that most contribute to the radar cross-section (RCS), reconfigurable metasurfaces can interchangeably absorb or amplify impinging waves, making the aircraft 'blink' from the radar perspective. To validate the feasibility, simulations accounting for realistic phenomena are conducted. It is seen that, if the aircraft RCS can be varied in a ratio of 10:1, either with absorptive or power-amplifying metasurfaces, a performance similar to that of the DRFM is achieved. Furthermore, a ratio of 2:1 is sufficient to make the radar antenna system movements exceed the angular range of the formation. We also anticipate our work to be a starting point for completely new ways of countering radars, e.g., with countless small drones performing passive or active stand-off blinking jamming. Radar jamming and deception ; Jamming ; Monopulse radar ; Radar ; Digital radio frequency memory ; Computer science ; Antenna (radio) ; Radar cross-section ; Electronic warfare ; Electronic engineering ; Engineering ; Pulse-Doppler radar ; Telecommunications ; Radar imaging ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Zonggang 宗堽 He 何 | Kun 坤 Yuan 袁 | Guohuan 国欢 Xiong 熊 | Jian Wang
Source: Chinese Physics Letters (article, 2023-09-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse Design and Experimental Verification of Metamaterials for Thermal Illusion Using Genetic Algorithms Thermal metamaterials offer a promising avenue for creating artificial materials with unconventional physical properties, such as thermal cloak, concentrator, rotator, and illusion. However, designs and fabrication of thermal metamaterials are of challenge due to the limitations of existing methods on anisotropic material properties. We propose an evolutionary framework for designing thermal metamaterials using genetic algorithm optimization. Our approach encodes unit cells with different thermal conductivities and performs global optimization using the evolution-inspired operators. We further fabricate the thermal functional cells using 3D printing and verify their thermal illusion functionality experimentally. Our study introduces a new design paradigm for advanced thermal metamaterials that can manipulate heat flows robustly and realize functional thermal metadevices without anisotropic thermal conductivity. Our approach can be easily applied to fabrications in various fields such as thermal management and thermal sensing. Cloak ; Metamaterial ; Thermal ; Computer science ; Thermal conductivity ; Illusion ; Anisotropy ; Materials science ; Optics ; Optoelectronics ; Physics ; Composite material Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Advanced Materials and Mechanics
Authors: Hyeonsuk Yoo | Ruth M. Muthoka | Xiangyu Zhang | Yongjin Lee
Source: ACS Applied Materials & Interfaces (article, 2023-08-21)
Field: Materials Science — Materials Chemistry

Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach Developing advanced materials, such as functional polymers, poses a significant challenge as a result of the vastness of the material space that needs to be explored, which could potentially be infinite in principle. We propose a data-driven high-throughput screening approach coupled with molecular dynamics (MD) simulations to address this issue in the design of high-performance co-polymerized aramid fibers. We aimed to identify diamine monomers that could replace 3,4'-oxydianiline in Technora from a large-scale set (1 920 304) of possible monomers that were prepared from the PubChem database. We initially screened these monomers using a cheminformatics-based approach, considering four criteria: complexity, neutrality, linearity, and gyration radius of the molecule. Then, we performed subsequent screening based on MD simulations to estimate interchain interaction energies under both stretched and melted conditions and tensile strength simulations. Our screening approach successfully identified 31 promising and novel diamine monomers for aramid copolymers. This demonstrates the potential and effectiveness of our approach as a promising protocol for exploring targeted chemical spaces in designing novel monomers for high-performance aramid fibers and possibly other advanced polymers. Aramid ; Materials science ; Monomer ; Radius of gyration ; Copolymer ; Polymer ; Ultimate tensile strength ; Chemical space ; Throughput ; Nanotechnology ; Computer science ; Composite material ; Chemistry Machine Learning in Materials Science ; Software Engineering Research ; Computational Drug Discovery Methods
Authors: Manjunathan Alagarsamy | S. R. Barkunan | N. Jayapal | A. Murugan | Praveen Muralikrishnan | Perumalla Janaki Ramulu
Source: International Journal of Polymer Science (article, 2023-04-19)
Field: Materials Science — Biomaterials

Reinforcement of Nanocellulose as Green Agent in the Electronic Applications Associated with the Composites of Polymer Matrix Due to their profusion, high durability, and rigidity, lesser weight and biodegradable nature nanocellulose (NC) is observed as the challenging tasks for the aspirants in making of the green composites. The continuous network of the cellulose nanoparticle connected through hydrogen bonding is happened mainly due to the reinforcing effect allocated to the mechanical reoccurrence phenomenon of the NC. When comparing with the nanocrystalline cellulose, the NC has significant convincing progress in the durability and rigidity, and the aspect ratio of the NC is higher than that of the NC crystal. The reinforcement effect of NC is the characteristic of the NC polymer interaction as well as the reinforcement effect eventualizing through stress transfer at the NC–polymer interface. Thus, the concentration of the reinforcement particle rises to the saturation level due to the frailty of the NC reinforcement constituent and due to surface compliance between the matrix and the filler. Due to its structural firmness and mechanical behaviors, the NC compounds are used in many industrial applications like tissue engineering, food packaging, and electronic applications. The stretchable electronic systems and instruments are awaiting the maximal attention due to its essential applications in certain domains, such as robotics artificial intelligence, brain control and machine interface, clinical devices, and health care electronic monitoring devices. In addition to that, when realizing the operational performance of electronic devices, the electronic instruments and systems must be physically expandable and flexible. The proposed study deems the technique of reinforcing the NC compounds as green agent in electronic applications, which has been associated with the composites of polymer matrix. The elongation could be achieved through the formulation of composition via elastomers. In addition, it is being focused on the illustration of functional soft development of materials that is inclusive of the conductive intrinsic polymers for the elongated electrodes and electrothermal conversion and vice versa, occupying the maximal area along with tactile sensing elements. Materials science ; Nanocellulose ; Reinforcement ; Composite material ; Durability ; Rigidity (electromagnetism) ; Polymer ; Cellulose ; Chemical engineering Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Electrospun Nanofibers in Biomedical Applications
Authors: Sakshi V. Izanker | Aman Dhole | Praveen Kumar
Source:  (article, 2023-11-27)
Field: Materials Science — Materials Chemistry

Navigating the Nexus: Exploring the Fusion of AI and Nanotechnology for Cutting-Edge Advances The convergence of artificial intelligence (AI) and nanotechnology has initiated a transformative journey, introducing innovative possibilities across various fields. This review article explores the dynamic interaction between these two disciplines, emphasizing their collaborative potential, notable accomplishments, and prevailing challenges. The integration of AI algorithms with nanotechnology has expedited material discovery, nanoscale characterization, personalized medical applications, and nano- electronics. AI's predictive capabilities have revolutionized the discovery of novel nanomaterials with customized properties, the enhancement of drug delivery systems, and the design of intricate nano-electronic components. However, this synergy is accompanied by challenges such as data quality, multidisciplinary cooperation, ethical considerations, and computational complexity. The fusion of AI and nanotechnology is poised to transform industries, unlock quantum advancements, and influence sustainable materials. As AI's capacities evolve, scholars are prepared to address challenges and harness the transformative potential of AI- nanotechnology integration. Transformative learning ; Nanotechnology ; Nexus (standard) ; Computer science ; Multidisciplinary approach ; Data science ; Engineering ; Materials science ; Sociology Machine Learning in Materials Science ; Nanotechnology research and applications