jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shianlin Wee | Dario Gomez Vazquez | Xiliang Lian | Akhil Tayal | Mathieu Salanne | Maria R. Lukatskaya
Source: ECS Meeting Abstracts (article, 2024-08-09)
Field: Materials Science — Materials Chemistry

Elucidating the Interactions between Different Transition Metal Cations and Ti3C2Tx MXene through Intercalation Method for Electrochemical Applications MXenes, are a family of two-dimensional (2D) transition metal carbides, nitrides and/ or carbonitrides. [1] The intercalation of different metal cations and organic molecules into MXene for tuning MXenes’ electronic and electrochemical properties have been widely reported. [2] [3] [4] However, transition metals (TMs) which have distinct electrochemical behaviors [5] [6] have not been explored in the literature of MXenes’ intercalation. Therefore, we herein compared the intercalation effects of different TM cations on Ti 3 C 2 T x , for offering a general insight on the influences of multi-valent, redox-active TMs on MXenes. In particular, the changes on the physiochemical and electrochemical properties of MXenes were investigated using different in-situ and ex-situ methods, for a better understanding on the interfacial interactions of TM cations and MXenes in the confined environment of MXenes’ multilayer structures. This work serves as a foundation for the fine-tuning of MXenes’ properties by utilizing a variety of TM cations intercalation for different electrochemical systems. [1] B. Anasori, M. R. Lukatskaya, Y. Gogotsi, Nature Reviews Materials 2017 , 2 , 16098. [2] M. R. Lukatskaya, O. Mashtalir, E. Ren Chang, Y. Dall’Agnese, P. Rozier, L. Taberna Pierre, M. Naguib, P. Simon, M.W. Barsoum, Y. Gogotsi, Science 2013 , 341 , 1502-1505. [3] J. Li, H. Wang, X. Xiao, Energy &amp; Environmental Materials 2020 , 3 , 306-322 [4] M. Ghidiu, S. Kota, J. Halim, A. W. Sherwood, N. Nedfors, J. Rosen, V. N. Mochalin, M. W. Barsoum, Chemistry of Materials 2017 , 29 , 1099-1106. [5] D. Göhl, H. Rueß, M. Pander, A. R. Zeradjanin, K. J. J. Mayrhofer, J. M. Schneider, A. Erbe, M. Ledendecker, Journal of The Electrochemical Society 2020 , 167 , 021501. [6] M. Esmaeilirad, A. Baskin, A. Kondori, A. Sanz-Matias, J. Qian, B. Song, M. Tamadoni Saray, K. Kucuk, A. R. Belmonte, P. N. M. Delgado, J. Park, R. Azari, C. U. Segre, R. Shahbazian-Yassar, D. Prendergast, M. Asadi, Nature Communications 2021 , 12 , 5067. MXenes ; Intercalation (chemistry) ; Electrochemistry ; Transition metal ; Materials science ; Metal ; Chemistry ; Inorganic chemistry ; Nanotechnology ; Physical chemistry ; Electrode ; Organic chemistry ; Metallurgy MXene and MAX Phase Materials ; Graphene research and applications ; Advanced Photocatalysis Techniques
Authors: Tamás Czuczi | József Murányi | István Móra | Bianka Gurbi | Attila Varga | Dávid Papp | Gitta Schlosser | Miklós Csala | Antal Csámpai
Source: International Journal of Molecular Sciences (article, 2024-12-07)
Field: Chemistry — Organic Chemistry

Development of Novel Imipridones with Alkyne- and Triazole-Linked Warheads on the Tricyclic Skeleton, Showing Superior Ability to Eradicate PANC-1 and Fadu Cells Compared to ONC201 Our ongoing research focuses on the development of new imipridone derivatives. We aim to design compounds that can completely and selectively eradicate cancer cells after relatively short treatment. We have synthetized systematically designed novel hybrids and evaluated their antiproliferative activity against PANC-1 and Fadu cell lines. We have also conducted preliminary studies on the mechanism, including colony formation as well as dose-response tests in HEK293T wild-type (WT) and HEK293T CLPP<sup>-/-</sup> cells. Following gradual structural fine-tuning based on high throughput screening, we identified two imipridone hybrids as the most potent derivatives. Their unique substitution pattern includes <i>N</i>-methylated propargylamine and ferrocenyl/phenyltriazole moieties on the benzyl groups attached to opposite sides of the imipridone core. We found that the compounds with IC<sub>50</sub> values similar to those of <b>ONC201</b> completely eradicated cancer cells at about 4 μM, while <b>ONC201</b> treatment at even higher concentrations left 30-50% of viable cells behind. Both compounds exerted equal activity in WT and CLPP<sup>-/-</sup> HEK293T cells, indicating a ClpP-independent mechanism. Further development is needed to improve the tumor selectivity of the two potent imipridone derivatives. By preserving tumor cytotoxicity, we aim to generate new drug candidates that evade resistance and can be applied in a sufficiently broad therapeutic window. Tricyclic ; Warhead ; Skeleton (computer programming) ; Chemistry ; Alkyne ; Triazole ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biology ; Biochemistry ; Anatomy ; Organic chemistry Click Chemistry and Applications ; Cancer therapeutics and mechanisms ; Chemical Synthesis and Analysis
Authors: Sayoni Sarkar | Rohit Srivastava | Ajit R. Kulkarni
Source: Surfaces and Interfaces (article, 2024-06-26)
Field: Materials Science — Materials Chemistry

Continuous flow production of bioactive ceria quantum dots: New paradigms to the effect of process parameters on surface oxygen vacancy tuning Materials science ; Vacancy defect ; Flow (mathematics) ; Oxygen ; Quantum dot ; Process (computing) ; Production (economics) ; Chemical engineering ; Oxygen evolution ; Continuous flow ; Nanotechnology ; Surface (topology) ; Chemical physics ; Physical chemistry ; Condensed matter physics ; Mechanics ; Organic chemistry ; Computer science Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques ; Nanocluster Synthesis and Applications
Authors: Wonchan Hwang | Junil Kim | Jungjin Park
Source: ECS Meeting Abstracts (article, 2024-11-22)
Field: Materials Science — Surfaces, Coatings and Films

(Invited) Unveiling Olivine Cathodes for High-Energy-Density Lithium-Ion Batteries: Engineering from the Atomic Level to the Electrode Scale The pursuit of high energy density has spurred significant interest in layered cathodes such as lithium nickel cobalt manganese oxide (NCM) or lithium nickel cobalt aluminium oxide (NCA), renowned for their excellent energy storage capabilities. However, Ni- and Co-based layered cathodes face significant thermal instability, resulting in thermal runaway in the case of short circuits, high temperature exposure, and so forth. Recently, lithium iron phosphate (LFP) has emerged as an alternative due to its enhanced structural and thermal stability, despite the absence of expensive metals such as Co and Ni. However, LFP encounters significant challenges, notably its inherently low redox potential and capacity (energy density), which undermines its competitiveness in electric device applications such as electric vehicles (EVs) and energy storage systems (ESSs). Boosting energy density can now be accomplished through the engineering of active materials and electrode configurations. It has been noticed that new strategies, such as increasing the working voltage through fine-tuning of active materials and/or using thick electrodes to augment the ratio of active materials per unit area, can make a breakthrough for elevating energy density within the existing battery volume dimension. However, transitioning to thick electrodes poses challenges related to electron and ionic conductivity, as well as the structural stability of the electrode. Herein, I will present integrating strategies for enhancing the high-energy density of olivine cathodes. This includes atomic modifications such as substitutional doping with manganese to achieve a high redox voltage, and particle/electrode engineering techniques like optimizing tap and press density. In addition, I will briefly show key technologies involving conducting agents and binders used to construct thick electrodes for olivine cathodes through eco-friendly processes. A comprehensive understanding will provide insights into how to conduct research on olivine-based cathodes and contribute to the impacts of secondary batteries in both academia and industry. Lithium (medication) ; Olivine ; Electrode ; Atomic units ; Ion ; Cathode ; Materials science ; High energy ; Energy density ; Engineering physics ; Scale (ratio) ; Chemical engineering ; Mineralogy ; Chemistry ; Physics ; Engineering ; Physical chemistry Electron and X-Ray Spectroscopy Techniques
Authors: Ariel Gonzaléz | Alejandro Miñán | Eduardo Prieto | Patricia L. Schilardi | NS Fagali | ME López Fernández
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Organic Chemistry

Antimicrobial Nanolayers of Thymol and Carvacrol on Titanium Surfaces: The Crucial Role of Interfacial Properties in Thymol's Superior Osteogenic Response Thymol ; Carvacrol ; Antimicrobial ; Materials science ; Titanium ; Chemistry ; Nanotechnology ; Chemical engineering ; Food science ; Metallurgy ; Organic chemistry ; Engineering ; Essential oil Polydiacetylene-based materials and applications ; Bone Tissue Engineering Materials
Authors: Ji‐Young Jung
Source: Tetrahedron Letters (article, 2024-05-24)
Field: Chemistry — Spectroscopy

Reactivity-based detection of nitrite ion: Rapid colorimetric and fluorometric response down to nM level Chemistry ; Nitrite ; Reactivity (psychology) ; Ion ; Chromatography ; Inorganic chemistry ; Organic chemistry ; Nitrate Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Electrochemical sensors and biosensors
Authors: Zhi Wang | Yuchen Wang | Tianyang Xu | Li Li | Christine M. Aikens | Zhiyong Gao | Mohammad Azam | Chen‐Ho Tung | Di Sun
Source: Angewandte Chemie (article, 2024-04-06)
Field: Materials Science — Materials Chemistry

Temperature‐Controlled Selective Formation of Silver Nanoclusters and Their Transformation to the Same Product Abstract Herein, two atomically precise silver nanoclusters, Ag54 and Ag33 , directed by inner anion templates (CrO 4 2− and/or Cl − ), are initially isolated as a mixed phase from identical reactants across a wide temperature range (20–80 °C). Interestingly, fine‐tuning the reaction temperature can realize pure phase synthesis of the two nanoclusters; that is, a metastable Ag54 is kinetically formed at a low temperature (20 °C), whereas such a system is steered towards a thermodynamically stable Ag33 at a relatively high temperature (80 °C). Electrospray ionization mass spectrometry illustrates that the stability of Ag33 is superior to that of Ag54 , which is further supported by density functional theory calculations. Importantly, the difference in structural stability can influence the pathway of 1,4‐bis(pyrid‐4‐yl)benzene induced transformation reaction starting from Ag54 and Ag33 . The former undergoes a dramatic breakage‐reorganization process to form an Ag 31 dimer ( Ag31 ), while the same product can be also achieved from the latter following a noninvasive ligand exchange process. Both the Ag54 and Ag33 have the potential for further remote laser ignition applications. This work not only demonstrates how temperature controls the isolation of a specific phase, but also sheds light on the structural transformation pathway of nanoclusters with different stability. Nanoclusters ; Electrospray ionization ; Dimer ; Chemistry ; Metastability ; Phase (matter) ; Atmospheric temperature range ; Crystallography ; Ion ; Chemical physics ; Physical chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Thermodynamics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Libo Zhang | Xin Sun | Kening Xiao | Yingdong Wei | Han Li | Kaixuan Zhang | Y. Yang | Fang Wang | Xiaoshuang Chen | Lin Wang | Weida Hu
Source: Research Square (preprint, 2024-12-13)
Field: Materials Science — Materials Chemistry

Phase-Transition-Driven Reconfigurable Thermoelectric Logic in Correlated Electron Systems Thermoelectric effect ; Phase transition ; Electron ; Materials science ; Condensed matter physics ; Phase (matter) ; Physics ; Engineering physics ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; Advanced Memory and Neural Computing ; Phase-change materials and chalcogenides
Authors: Wendeng Li | Wu Rui | Hao Ruan | Bo-Wen Xiao | Xiang Gao | Huanfeng Jiang | Kai Chen | Tian‐Yu Sun | Shifa Zhu
Source: Angewandte Chemie (article, 2024-06-18)
Field: Chemistry — Organic Chemistry

Axial Ligand Enables Synthesis of Allenylsilane through Dirhodium(II) Catalysis Abstract Described herein is a dirhodium(II)‐catalyzed silylation of propargyl esters with hydrosilanes, using tertiary amines as axial ligands. By adopting this strategy, a range of versatile and useful allenylsilanes can be achieved with good yields. This reaction not only represents a S N 2′‐type silylation of the propargyl derivatives bearing a terminal alkyne moiety to synthesize allenylsilanes from simple hydrosilanes, but also represents a new application of dirhodium(II) complexes in catalytic transformation of carbon‐carbon triple bond. The highly functionalized allenylsilanes that are produced can be transformed into a series of synthetically useful organic molecules. In this reaction, an intriguing ON‐OFF effect of the amine ligand was observed. The reaction almost did not occur ( OFF ) without addition of Lewis base amine ligand. However, the reaction took place smoothly ( ON ) after addition of only catalytic amount of amine ligand. Detailed mechanistic studies and density functional theory (DFT) calculations indicate that the reactivity can be delicately improved by the use of tertiary amine. The fine‐tuning effect of the tertiary amine is crucial in the formation of the Rh−Si species via a concerted metalation deprotonation (CMD) mechanism and facilitating β‐ oxygen elimination. Chemistry ; Propargyl ; Deprotonation ; Ligand (biochemistry) ; Reactivity (psychology) ; Amine gas treating ; Alkyne ; Tertiary amine ; Moiety ; Silylation ; Triple bond ; Metalation ; Catalysis ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Double bond Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Kun-Hao Luo | Kuan‐Ying Chen | Yun-Yen Yang | Jui-Ming Yeh
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Modulating Dielectric Properties of Polyimide Composite Membranes with Hydrophobic Mesoporous Silica Via Ball Milling Processing Polyimide ; Materials science ; Mesoporous silica ; Composite number ; Membrane ; Dielectric ; Composite material ; Mesoporous material ; Ball mill ; Ball (mathematics) ; Chemical engineering ; Layer (electronics) ; Organic chemistry ; Optoelectronics ; Chemistry ; Catalysis ; Engineering Synthesis and properties of polymers ; Silicone and Siloxane Chemistry ; Mesoporous Materials and Catalysis
Authors: Luke H Denoyer | Kannan Ramaiyan | Angelica Benavidez | André S. Ferlauto | Fábio C. Fonseca | Fernando H. Garzón
Source: ECS Meeting Abstracts (article, 2024-08-09)
Field: Materials Science — Materials Chemistry

Redox Stability Analysis of Co-Doped Barium Niobate Thin Films Via Cyclic Voltammetry The electrochemical oxidative coupling of methane (E-OCM) to higher hydrocarbons, requires anodes that are stable under reducing conditions. We have previously demonstrated high activity with long term stability/durability for the perovskite anode BaMg 0.33 Nb 0.67-x Fe x O 3-δ (BMNF) while performing E-OCM 1 . Our group has also improved the total conductivity and activity of barium niobate perovskites via exchange of Mg for Ca (from 18 mS/cm -1 to 41 mS/cm -1 ), while also decreasing the Goldschmidt tolerance factor below 1 for increased cubic perovskite structural stability 2 . Perovskite metal oxide thin films can be produced with well-defined thicknesses and stoichiometries through pulsed laser deposition (PLD) 3 . These thin films are utilized in cyclic voltammetry experiments on YSZ substrates to further elucidate the chemical stability and oxygen sub-stoichiometry of high temperature SOFC/SOEC electrodes. Through application of reducing potentials to the electrode of interest, the voltage and current responses can be correlated to effective oxygen activities in which reduction of the electrode may occur. Usage of this technique with calcium and iron doped barium niobate perovskites (BaCa 0.33 Nb 0.67-x Fe x O 3-δ - BCNF) provides insights into the thermochemical stability and iron doping effects under highly reducing environments. The BCNF thin film electrodes were characterized via grazing incidence XRD and XRF for crystal structure and chemical composition. After initial characterization, cyclic voltammetry experiments were performed in a novel cell setup. These BCNF thin films show promise for evaluating stability mechanisms for E-OCM operation while providing details on compositional changes and oxygen loss of BCNF in reducing environments. References: (1) Denoyer, L. H.; Benavidez, A.; Garzon, F. H.; Ramaiyan, K. P. Highly Stable Doped Barium Niobate Based Electrocatalysts for Effective Electrochemical Coupling of Methane to Ethylene. Adv. Mater. Interfaces 2022 , 9 (27), 2200796. (2) Ramaiyan, K.; Denoyer, L. H.; Benavidez, A.; Garzon, F. H. Role of Dopants in Fine-Tuning the Electrical and Catalytic Properties of Barium Niobate Perovskites Towards High-Temperature Electrolyzer Application. ECS Trans. 2023 , 111 (6), 1139. (3) Anh, D. T. V.; Olthuis, W.; Bergveld, P. Sensing Properties of Perovskite Oxide La0.5Sr0.5CoO3−δ Obtained by Using Pulsed Laser Deposition. Sens. Actuators B Chem. 2004 , 103 (1), 165–168. Cyclic voltammetry ; Barium ; Doping ; Materials science ; Redox ; Thin film ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Electrochemistry ; Optoelectronics ; Nanotechnology ; Electrode ; Physical chemistry ; Metallurgy Ferroelectric and Piezoelectric Materials ; Gas Sensing Nanomaterials and Sensors ; Transition Metal Oxide Nanomaterials
Authors: Zeng, Zhongshen | Liu, Yinhong | Wan, Yingjia | Li, Jingyao | Chen, Pengguang | Dai, Jianbo | Yao, Yuxuan | Xu, Rongwu | Qi, Zehan | Zhao, Wanru | Shen, Linling | Lu, Jianqiao | Tan, Haochen | Chen, Yukang | Zhang, Hao | Shi, Zhan | Wang, Bailin | Guo, Zhijiang | Jia, Jiaya
Source: Rare & Special e-Zone (The Hong Kong University of Science and Technology) (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

MR-Ben: A Meta-Reasoning Benchmark for Evaluating System-2 Thinking in LLMs Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, evaluating these reasoning abilities has become increasingly challenging. Existing outcome-based benchmarks are beginning to saturate, becoming less effective in tracking meaningful progress. To address this, we present a process-based benchmark MR-Ben that demands a meta-reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. Our meta-reasoning paradigm is especially suited for system-2 slow thinking, mirroring the human cognitive process of carefully examining assumptions, conditions, calculations, and logic to identify mistakes. MR-Ben comprises 5,975 questions curated by human experts across a wide range of subjects, including physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models). For example, with models like the o1 series from OpenAI demonstrating strong performance by effectively scrutinizing the solution space, many other state-of-the-art models fall significantly behind on MR-Ben, exposing potential shortcomings in their training strategies and inference methodologies. Benchmark (surveying) ; Inference ; Mirroring ; Process (computing) ; Strengths and weaknesses ; Cognition ; Visual reasoning Machine Learning in Materials Science ; Explainable Artificial Intelligence (XAI) ; Artificial Intelligence in Healthcare and Education
Authors: Sofia Kuperman | Prakash Rewatkar | Mohamed Asarthen | Ran Swisa | Robert Gloukhovski | Anna Zigelman | Matthew E. Suss | Amir Daniel Gat
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Impact of Flow on Electrolyte Resistance in Single-Flow Batteries Electrolyte ; Flow (mathematics) ; Flow resistance ; Resistance (ecology) ; Materials science ; Mechanics ; Environmental science ; Chemical engineering ; Chemistry ; Engineering ; Electrode ; Physics ; Biology ; Ecology Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Membrane-based Ion Separation Techniques
Authors: A. V.
Source: African Journal of Biomedical Research (article, 2024-12-27)
Field: Materials Science — Polymers and Plastics

Studies on Metal Complexes of Poly (Vinylpyrrolidone) (PVP): Formation, Characterisation and Antimicrobial Manganese (II) and Iron (II) Complexes Transition metals are crucial in biological, chemical, and pharmaceutical applications, but their toxicity limits direct biological use.Polymer-metal complexes, such as manganese (II) and iron (II) complexes with poly(vinylpyrrolidone) (PVP), offer safer alternatives.In this study, crystalline complexes were synthesized via solvent evaporation using aqueous PVP with manganese chloride or ferrous sulfate.Characterization included solubility tests, CHN analysis, FTIR, NMR (1H-NMR, 13C-NMR), DSC, and VSM.Antimicrobial activity was assessed via the Agar Well Diffusion method, confirming successful complexation.These findings underscore the potential of PVP-metal complexes as eco-friendly, biocompatible materials for industrial and medical use. Manganese ; Metal ; Chemistry ; Antimicrobial ; Nuclear chemistry ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry Polymer Science and PVC ; Conducting polymers and applications ; Advanced Polymer Synthesis and Characterization
Authors: Anasuya K V
Source: African Journal of Biomedical Research (article, 2024-09-20)
Field: Materials Science — Polymers and Plastics

Studies on Metal Complexes of Poly (Vinylpyrrolidone) (PVP): Formation, Characterisation and Antimicrobial Manganese (II) and Iron (II) Complexes Transition metals are crucial in biological, chemical, and pharmaceutical applications, but their toxicity limits direct biological use. Polymer-metal complexes, such as manganese (II) and iron (II) complexes with poly(vinylpyrrolidone) (PVP), offer safer alternatives. In this study, crystalline complexes were synthesized via solvent evaporation using aqueous PVP with manganese chloride or ferrous sulfate. Characterization included solubility tests, CHN analysis, FTIR, NMR (1H-NMR, 13C-NMR), DSC, and VSM. Antimicrobial activity was assessed via the Agar Well Diffusion method, confirming successful complexation. These findings underscore the potential of PVP-metal complexes as eco-friendly, biocompatible materials for industrial and medical use. Manganese ; Metal ; Antimicrobial ; Chemistry ; Nuclear chemistry ; Polymer chemistry ; Inorganic chemistry ; Organic chemistry Polymer Science and PVC ; Conducting polymers and applications ; Advanced Polymer Synthesis and Characterization