jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lei Wang | Sibo Qiao | Yanting Chen | Xun Ma | Wei‐Ming Wei | Jun Zhang | Lin Du | Qi‐Hua Zhao
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Biomaterials

[2 + 2] cycloaddition and its photomechanical effects on 1D coordination polymers with reversible amide bonds and coordination site regulation Photo-responsive materials can convert light energy into mechanical energy, with great application potential in biomedicine, flexible electronic devices, and bionic systems. We combined reversible amide bonds, coordination site regulation, and coordination polymer (CP) self-assembly to synthesize two 1D photo-responsive CPs. Obvious photomechanical behavior was observed under UV irradiation. By combining the CPs with PVA, the mechanical stresses were amplified and macroscopic driving behavior was realized. In addition, two cyclobutane amide derivatives and a pair of cyclobutane carboxyl isomers were isolated through coordination bond destruction and amide bond hydrolysis. Therefore, photo-actuators and supramolecular synthesis in smart materials may serve as important clues. Amide ; Cycloaddition ; Coordination complex ; Polymer ; Coordination polymer ; Materials science ; Nanotechnology ; Chemistry ; Photochemistry ; Composite material ; Organic chemistry ; Catalysis Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Vaishnavi Khade | W. Madhuri
Source: ACS Omega (article, 2024-08-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Microwave Absorption Performance of Flexible Porous PVDF-MWCNT Foam in the X-Band Frequency Range Lightweight electromagnetic absorbers made of polymers and multiwall carbon nanotubes (MWCNTs) have attracted a lot of attention because of their potential to shield next-generation electronics devices from electromagnetic radiation without reflecting it back into space. In this research, a flexible foam composed of MWCNTs and polyvinylidene fluoride (PVDF) is developed. This foam is designed to be an electromagnetic shielding material that is both flexible and absorption-dominant, reducing electromagnetic interference. The solvent approach is used to fabricate the PVDF-MWCNT foam. It is discovered that the foam has a porosity of 88.9%. Each cell in the PVDF-MWCNT foam is formed in a porous layered manner. The foam demonstrates a dielectric constant (ϵ <sup><i>'</i></sup> ) of around 7.19 and dielectric loss (ϵ <sup><i>"</i></sup> ) of 4.46 at 9.96 GHz as calculated from MATLAB using the Nicolson-Ross-Wire algorithm. This developed EM absorber exhibits a high shielding efficiency of 78.46 dB. With an ideal reflection loss of -26.5 dB, this absorber attains the desired outcomes. The electromagnetic shielding performance is supported by calculations of the impedance matching degree, which was found to be 0.54. The PVDF-MWCNT foam displayed absorption-dominant characteristics, with a significantly low shielding due to reflection. This newly developed foam EM absorber has proven itself capable in a variety of commercial and stealth-related applications. Materials science ; Microwave ; Porosity ; Composite material ; Absorption (acoustics) ; Range (aeronautics) ; Frequency band ; Telecommunications ; Computer science ; Bandwidth (computing) Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Susmi Anna Thomas | Jayesh Cherusseri | Anjana Baby | Deepthi N. Rajendran | R. S. Rimal Isaac | Dinesh Kumar
Source: Discover Electrochemistry. (article, 2024-10-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Designing PEDOT-based hybrid electrodes for supercapacitors by electrospinning strategy Poly (3,4-ethylenedioxythiophene) (PEDOT) is an electronically conducting polymer synthesized from its monomer, 3,4-ethylenedioxylthiophene (EDOT). It is a conjugated polymer with polythiophene and carries positive charges. High electronic conductivity and oxidation stability of PEDOT attracted the attention for electrochemical energy storage devices such as supercapacitors. One-dimensional (1D) nanostructures such as nanofibers are highly recommended to achieve high specific capacitance when used as electrode-active materials in supercapacitors. This is due to the possession of large surface area to volume ratio of 1D nanostructures which enable enhanced interactions of electrolyte-ions with the electrode thereby the charge property gets enhanced. Among the various electronically conducting polymers, PEDOT fibers have attracted great scientific interest for supercapacitor electrode application due to their unique characteristics such as large surface area, good electronic conductivity, good redox activity, high flexibility, etc. to name a few. Electrospinning is an effective method to synthesize PEDOT micro/nano-fibers in a cost-effective and simple route. A detailed review on the electrospun synthesis of PEDOT micro/nanofibers-based hybrid electrodes for supercapacitor electrode application is lacking in the literature. This motivated us to write a comprehensive review on the said topic. In this review, we focus the synthesis and characterization of PEDOT micro/nanofibers via electrospinning method. Further, we discuss the preparation of hybrid electrodes based on the electrospun PEDOT micro/nanofibers with other electrochemically-active materials. Furthermore, we review the supercapacitor performance evaluation of the PEDOT micro/nanofibers-based hybrid electrodes as well as supercapacitor devices. This review proclaims the development of novel hierarchical PEDOT micro/nanofibers-based hybrid electrodes for next-generation high-performance supercapacitors that find applications in wearable electronics and electric vehicles. A detailed review which explains the features of PEDOT-based supercapacitor electrodes fabricated especially by electrospinning strategy is lacking in the literature. This motivated us to write a comprehensive review on the synthesis of PEDOT, characterizations and performance evaluations of PEDOT-based supercapacitors by emphasizing the fundamental aspects of preparing flexible electrodes for application in flexible supercapacitors. PEDOT:PSS ; Supercapacitor ; Electrospinning ; Materials science ; Electrode ; Nanotechnology ; Polymer ; Capacitance ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Priya Mishra | Shivi Saxena | Nidhi Singh | Armeen Siddique | Seema Joshi
Source: Discover Chemistry. (article, 2024-11-06)
Field: Chemistry — Inorganic Chemistry

Structural and mechanistic insights into the selective adsorption by Metal–Organic Frameworks Metal–Organic Frameworks (MOFs) have emerged as an important material in the last three decades with their varied applications in chemical industries. These compounds have crystal structures made up of organic pillars and inorganic vertices. The concepts of "node-and-spacer" and “secondary building unit” help in designing MOFs. In hybrid porous solid MOFs, solvent serve as the primary template, produces neutral skeletons and offers a platform for the formation of equilibrated frameworks. This review provides a detailed understanding of the structural aspect of MOFs, the organic linkers and metal ions constituting the building units. The review also gives important insights into several conventional and non-conventional synthetic routes of MOFs. The conclusion and outlook of the literature review discussed suggests that MOFs provide additional design and customization options for the pore size which is important for understanding the compatibility between the surface of porous materials and the guest molecules. The exceptional gas storage capacities of MOF present them as an alternate sustainable renewable energy source. Various applications of MOFs owing to their strong adsorption capacities are discussed which will be of much help for further research in toxicological and environmental fields. Adsorption ; Metal-organic framework ; Chemistry ; Environmental chemistry ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; X-ray Diffraction in Crystallography
Authors: Shekhar R. Kulkarni | Gontzal Lezcano | Vijay K. Velisoju | Natalia Realpe | Pedro Castaño
Source: ChemCatChem (article, 2024-03-19)
Field: Materials Science — Materials Chemistry

Microkinetic Modeling to Decode Catalytic Reactions and Empower Catalytic Design Abstract Kinetic model development is integral for designing, redesigning, monitoring, and optimizing chemical processes. Of the various approaches used within this field, microkinetic modeling is a crucial tool that focuses on surface events to analyze overall and preferential reaction pathways. This work covers noticeable features of microkinetic modeling for three critical case studies: (i) ammonia to hydrogen, (ii) oxidative coupling of methane to chemicals, and (iii) carbon dioxide hydrogenation for methanol synthesis. We analyze how microkinetic modeling enables predicting and optimizing complex reaction networks, allowing the design of efficient and tailored catalysts with enhanced activity and selectivity. Catalysis ; Chemistry ; Combinatorial chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Kseniya Dryahina | Miroslav Polášek | Juraj Jašík | Kristýna Sovová | Patrik Španěl
Source: Mass Spectrometry Reviews (review, 2024-11-06)
Field: Chemistry — Spectroscopy

Ion Chemistry in Dielectric Barrier Discharge Ionization: Recent Advances in Direct Gas Phase Analyses Dielectric barrier discharge ionization (DBDI) sources, employing low-temperature plasma, have emerged as sensitive and efficient ionization tools with various atmospheric pressure ionization processes. In this review, we summarize a historical overview of the development of DBDI, highlighting key principles of gas-phase ion chemistry and the mechanisms underlying the ionization processes within the DBDI source. These processes start with the formation of reagent ions or metastable atoms from the discharge gas, which depends on the nature of the gas (helium, nitrogen, air) and on the presence of water vapor or other compounds or dopants. The processes of ionizing the analyte molecules are summarized, including Penning ionization, electron transfer, proton transfer and ligand switching from secondary hydrated hydronium ions. Presently, the DBDI-MS methods face a challenge in the accurate quantification of gaseous analytes, limiting its broader application in biological, environmental, and medical realms where relative quantification using standards is inherently complex for gaseous matrices. Finally, we propose future avenues of research to enhance the analytical capabilities of DBDI-MS. Chemistry ; Gas phase ; Dielectric barrier discharge ; Ionization ; Ion ; Analytical Chemistry (journal) ; Environmental chemistry ; Physical chemistry ; Organic chemistry ; Electrode Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Plasma Applications and Diagnostics
Authors: Jinlu Zhang | Yin Fang | Xin Shao | Huajun Chen | Ningyu Zhang | Xiaohui Fan
Source: Journal of Chemical Information and Modeling (article, 2024-01-19)
Field: Materials Science — Materials Chemistry

The Future of Molecular Studies through the Lens of Large Language Models The rapid advancement of large language models is reshaping research across various fields, offering a novel approach to the complex realm of molecular studies. Our evaluation of GPT-4 and GPT-3.5, focusing on their performance in generating and optimizing molecular structures, highlights GPT-4's strengths in certain aspects of molecular optimization. However, it also revealed challenges in accurately creating complex molecules. Addressing these issues, we propose possible directions for future molecular science research. These suggestions aim to forge new paths for exploring the intricacies of molecular structures, potentially bringing new efficiencies and innovations in the field. Realm ; Computer science ; Field (mathematics) ; Data science ; Nanotechnology ; Management science ; Engineering ; Materials science ; Political science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Topic Modeling
Authors: Dunxiao Zheng | Jingyang Zhang | Shiyuan Sun | Jianlun Liang | Yu Li | Jiye Luo | Danqing Liu
Source: ACS Applied Electronic Materials (article, 2024-05-30)
Field: Materials Science — Materials Chemistry

Flexible Organic Thermoelectric Composites and Devices with Enhanced Performances through Fine-Tuning of Molecular Energy Levels Thermoelectric (TE) generators, based on thermoelectric materials, can efficiently convert thermal energy into electricity via the Seebeck effect, showing great promise for waste-heat recovery research. Recent advancements in TE composites of conductive polymer/carbon nanotubes have been significant. This study evaluates the thermoelectric properties of organic TE films and generators by combining naphthalene diimide (NDI) polymers with single-walled carbon nanotubes (SWCNTs). The results reveal that P(NDI-HTO)/SWCNT composite films containing free radicals and alkyl side chains have enhanced thermoelectric properties compared to P(NDI-HT)/SWCNT composite films without free radicals and P(NDI-TP)/SWCNT composite films containing polar side chains. Among them, maximum power factors reach 264.1 ± 21.9 μW m–1 K–2 for p-type and 72.2 ± 1.5 μW m–1 K–2 for n-type composite films, marking increases of 113% and 32%, respectively, over pristine SWCNT films. Furthermore, a flexible thermoelectric generator based on P(NDI-HTO)/SWCNT, with five pairs of p–n junctions, achieves an output voltage of 28.8 mV and an output power of 1.2 μW at a 60 K temperature differential. These improvements in thermoelectric properties are primarily due to the effective modulation of molecular energy levels, enhancing the charge transfer process between NDI polymers and SWCNTs. Thermoelectric effect ; Materials science ; Carbon nanotube ; Thermoelectric generator ; Composite number ; Composite material ; Seebeck coefficient ; Thermoelectric materials ; Polymer ; Conductive polymer ; Thermal conductivity ; Chemical engineering ; Nanotechnology ; Optoelectronics Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Thermal properties of materials
Authors: Flora Maria Brocza | Stella J. Foster | Caroline L. Peacock | J.M. Jones
Source: Biomass and Bioenergy (review, 2024-04-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and applications of manganese oxide - biochar composites: A systematic review across catalysis, capacitor and sorption applications Manganese oxide biochar composites (MnOx-BCs) are at the frontier of materials development for current environmental and engineering challenges in contaminant sorption and degradation, capacitive deionisation, as well as supercapacitor research. However, the parameter space for optimisation of such composites is vast, spanning from the choice of feedstocks and synthesis procedure to post-processing. This study uses a systematic literature review methodology to provide a comprehensive view into the synthesis methods and applications of MnOx-BCs. The focus is on the manganese phase oxidation states, which are often decisive for a material’s properties but not directly comparable with the (well-explored) synthesis of pure MnOx due to the chemical variability of biochars. The relationships between synthesis method, manganese phase, crystallinity and morphology, as well as biochar type are characterised. We argue that careful selection of the desired manganese phase and oxidation state are as important as careful consideration of the bulk chemistry and microstructure of the biochar phase. Much evidence already exists for fine-tuning these combinations, but there is still a clear research gap in systematically studying the biochar impact on the final MnOx phase. Biochar ; Manganese ; Sorption ; Materials science ; Crystallinity ; Dehydrogenation ; Oxide ; Phase (matter) ; Chemical engineering ; Pyrolysis ; Composite material ; Catalysis ; Chemistry ; Metallurgy ; Organic chemistry ; Engineering Supercapacitor Materials and Fabrication ; Extraction and Separation Processes ; Geochemistry and Elemental Analysis
Authors: Zhenghua Yan | Hongyu Liang | Jingya Wang | Hongbin Zhang | Alisson Kwiatkowski da Silva | Shiyu Liang | Ziyuan Rao | Xiaoqin Zeng
Source: Materials Genome Engineering Advances (article, 2024-12-01)
Field: Materials Science — Biomaterials

PDGPT: A large language model for acquiring phase diagram information in magnesium alloys Abstract Magnesium alloys, known for their lightweight advantages, are increasingly in demand across a range of applications, from aerospace to the automotive industry. With rising requirements for strength and corrosion resistance, the development of new magnesium alloy systems has become critical. Phase diagrams play a crucial role in guiding the magnesium alloy design by providing key insights into phase stability, composition, and temperature ranges, enabling the optimization of alloy properties and processing conditions. However, accessing and interpreting phase diagram data with thermodynamic calculation software can be complex and time‐consuming, often requiring intricate calculations and iterative refinement based on thermodynamic models. To address this challenge, we introduce PDGPT, a ChatGPT‐based large language model designed to streamline the acquisition of magnesium alloys Phase Diagram information with high efficiency and accuracy. Enhanced by prompt‐engineering, supervised fine‐tuning and retrieval‐augmented generation, PDGPT leverages the predictive and reasoning capabilities of large language models along with computational phase diagram data. By combining large language models with traditional phase diagram research tools, PDGPT not only improves the accessibility of critical phase diagram information but also sets the stage for future advancements in applying large language models to materials science. Magnesium ; Phase diagram ; Phase (matter) ; Diagram ; Materials science ; Computer science ; Metallurgy ; Chemistry ; Database Magnesium Alloys: Properties and Applications ; Hydrogen Storage and Materials ; Aluminum Alloy Microstructure Properties
Authors: Florian Dorchies | Alessandra Serva | Astrid Sidos | Laurent J. Michot | Michaël Deschamps | Mathieu Salanne | Alexis Grimaud
Source: Journal of the American Chemical Society (article, 2024-06-11)
Field: Chemistry — Electrochemistry

Correlating Substrate Reactivity at Electrified Interfaces with the Electrolyte Structure in Synthetically Relevant Organic Solvent/Water Mixtures Optimizing electrosynthetic reactions requires fine tuning of a vast chemical space, including charge transfer at electrocatalyst/electrode surfaces, engineering of mass transport limitations, and complex interactions of reactants and products with their environment. Hybrid electrolytes, in which supporting salt ions and substrates are dissolved in a binary mixture of organic solvent and water, represent a new piece of this complex puzzle as they offer a unique opportunity to harness water as the oxygen or proton source in electrosynthesis. In this work, we demonstrate that modulating water-organic solvent interactions drastically impacts the solvation properties of hybrid electrolytes. Combining various spectroscopies with synchrotron small-angle X-ray scattering (SAXS) and force field-based molecular dynamics (MD) simulations, we show that the size and composition of aqueous domains forming in hybrid electrolytes can be controlled. We demonstrate that water is more reactive for the hydrogen evolution reaction (HER) in aqueous domains than when strongly interacting with solvent molecules, which originates from a change in reaction kinetics rather than a thermodynamic effect. We exemplify novel opportunities arising from this new knowledge for optimizing electrosynthetic reactions in hybrid electrolytes. For reactions proceeding first via the activation of water, fine tuning of aqueous domains impacts the kinetics and potentially the selectivity of the reaction. Instead, for organic substrates reacting prior to water, aqueous domains have no impact on the reaction kinetics, while selectivity may be affected. We believe that such a fine comprehension of solvation properties of hybrid electrolytes can be transposed to numerous electrosynthetic reactions. Chemistry ; Solvation ; Electrolyte ; Aqueous solution ; Solvent ; Chemical engineering ; Chemical physics ; Physical chemistry ; Organic chemistry ; Electrode Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research
Authors: Can Li | Wei Zhou | Zhaoxin Liu | Rong Gao | Qixi Mi | Zhijun Ning | Yi Ren
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties Implanting heteroatoms into polycyclic aromatic molecules (PAMs) offers a great opportunity to fine-tune their optoelectronic properties. Herein, we report a new type of nonbenzenoid PAM in which the sp<sup>2</sup> C atoms are replaced by S and P in the azulene moiety. The synthesis harnessed modular P-chemistry and cyclization chemistry, which afforded the first example of P-azulene-based PAMs with isomeric PN- and PC-type structures. Photophysical and theoretical studies revealed that the P-environments have strong impacts on the structures and properties of the P-PAMs. Different from the electronic structure of azulene with strong π conjugation, the PC derivatives maintained effective σ*-π* hyperconjugation in the frontier molecular orbitals <i>via</i> the P-centers. In particular, the PC derivative with a P(iii)-center showed unexpected room-temperature phosphorescence in solution, which was attributed to the excited-state aromaticity induced structure change at the P-center. Decoration with various aryl groups further modified the photophysical and redox properties in another dimension. Furthermore, bis(triarylamine)-functionalized P-PAMs formed stable radical cations in which the P-environments strongly influenced the mixed-valence state and open-shell characters. As a proof of concept, bis(triarylamine)-functionalized P-PAMs were explored as the hole-transporting layers in perovskite solar cells, and a power conversion efficiency of 14% was achieved. As a new example of nonbenzenoid PAMs with intriguing optoelectronic properties, our P-PAMs are promising building blocks for diverse optoelectronic applications in the future. Heteroatom ; Molecule ; Aromaticity ; Polycyclic aromatic hydrocarbon ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Synthesis and Properties of Aromatic Compounds