jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenwen Yuan | Keran Jiao | Hang Yuan | Hongzhao Sun | Eng Gee Lim | Ivona Z. Mitrović | Sixuan Duan | Shan Cong | Ruiqi Yong | Feifan Li | Pengfei Song
Source: ACS Applied Materials & Interfaces (article, 2024-05-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metal–Organic Frameworks/Heterojunction Structures for Surface-Enhanced Raman Scattering with Enhanced Sensitivity and Tailorability Metal-organic frameworks (MOFs), which are composed of crystalline microporous materials with metal ions, have gained considerable interest as promising substrate materials for surface-enhanced Raman scattering (SERS) detection via charge transfer. Research on MOF-based SERS substrates has advanced rapidly because of the MOFs' excellent structural tunability, functionalizable pore interiors, and ultrahigh surface-to-volume ratios. Compared with traditional noble metal SERS plasmons, MOFs exhibit better biocompatibility, ease of operation, and tailorability. However, MOFs cannot produce a sufficient limit of detection (LOD) for ultrasensitive detection, and therefore, developing an ultrasensitive MOF-based SERS substrate is imperative. To the best of our knowledge, this is the first study to develop an MOFs/heterojunction structure as an SERS enhancing material. We report an <i>in situ</i> ZIF-67/Co(OH)<sub>2</sub> heterojunction-based nanocellulose paper (nanopaper) plate (<i>in situ</i> ZIF-67 nanoplate) as a device with an LOD of 0.98 nmol/L for Rhodamine 6G and a Raman enhancement of 1.43 × 10<sup>7</sup>, which is 100 times better than that of the pure ZIF-67-based SERS substrate. Further, we extend this structure to other types of MOFs and develop an <i>in situ</i> HKUST-1 nanoplate (with HKUST-1/Cu(OH)<sub>2</sub>). In addition, we demonstrate that the formation of heterojunctions facilitates efficient photoinduced charge transfer for SERS detection by applying the M<sub><i>x</i></sub>(OH)<sub><i>y</i></sub>-assisted (where M = Co, Cu, or other metals) MOFs/heterojunction structure. Finally, we successfully demonstrate the application of medicine screening on our nanoplates, specifically for omeprazole. The nanoplates we developed still maintain the tailorability of MOFs and perform high anti-interference ability. Our approach provides customizing options for MOF-based SERS detection, catering to diverse possibilities in future research and applications. Materials science ; Metal-organic framework ; Raman scattering ; Heterojunction ; Sensitivity (control systems) ; Nanotechnology ; Metal ; Chemical engineering ; Scattering ; Raman spectroscopy ; Optoelectronics ; Optics ; Adsorption ; Organic chemistry ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Muhammad Asif Nawaz | Rubén Blay-Roger | Maria Saif | Fanhui Meng | Luis F. Bobadilla | Tomás Ramı́rez Reina | J.A. Odriozola
Source: ACS Catalysis (review, 2024-10-01)
Field: Materials Science — Materials Chemistry

Redefining the Symphony of Light Aromatic Synthesis Beyond Fossil Fuels: A Journey Navigating through a Fe-Based/HZSM-5 Tandem Route for Syngas Conversion The escalating concerns about traditional reliance on fossil fuels and environmental issues associated with their exploitation have spurred efforts to explore eco-friendly alternative processes. Since then, in an era where the imperative for renewable practices is paramount, the aromatic synthesis industry has embarked on a journey to diversify its feedstock portfolio, offering a transformative pathway toward carbon neutrality stewardship. This Review delves into the dynamic landscape of aromatic synthesis, elucidating the pivotal role of renewable resources through syngas/CO<sub>2</sub> utilization in reshaping the industry's net-zero carbon narrative. Through a meticulous examination of recent advancements, the current Review navigates the trajectory toward admissible aromatics production, highlighting the emergence of Fischer-Tropsch tandem catalysis as a game-changing approach. Scrutinizing the meliorated interplay of Fe-based catalysts and HZSM-5 molecular sieves would uncover the revolutionary potential of rationale design and optimization of integrated catalytic systems in driving the conversion of syngas/CO<sub>2</sub> into aromatic hydrocarbons (especially BTX). In essence, the current Review would illuminate the path toward cutting-edge research through in-depth analysis of the transformative power of tandem catalysis and its capacity to propel carbon neutrality goals by unraveling the complexities of renewable aromatic synthesis and paving the way for a carbon-neutral and resilient tomorrow. Syngas ; Tandem ; Catalysis ; Fossil fuel ; Symphony ; Chemical engineering ; Chemistry ; Materials science ; Organic chemistry ; Engineering ; Art Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Dibyendu Dey | Liangbo Liang | Liping Yu
Source: Journal of the American Chemical Society (article, 2024-02-14)
Field: Materials Science — Materials Chemistry

Mixed Enthalpy–Entropy Descriptor for the Rational Design of Synthesizable High-Entropy Materials Over Vast Chemical Spaces The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional material design and discovery. However, the identification of stable and synthesizable HEMs and robust design rules remains a daunting challenge. Here, we propose a mixed enthalpy-entropy descriptor (MEED) that enables highly efficient, robust, high-throughput prediction of synthesizable HEMs across vast chemical spaces from first-principles. The MEED is based on two parameters: the relative formation enthalpy with respect to the most stable competing compound and the spread of the point-defect formation energy spectrum. The former measures the relative synthesizability of an HEM to its most stable competing phase, going beyond the conventional thermodynamic understanding. The latter gauges the relative entropy forming ability of an HEM, entailing no sampling over numerous alloy configurations. By applying the MEED to two structurally distinct representative material systems (i.e., 3D rocksalt carbides and 2D layered sulfides), we not only successfully identify all experimentally reported HEMs within these systems but also reveal a cutoff criterion for assessing their relative synthesizability within each system. By the MEED, tens of new high-entropy carbides and 2D high-entropy sulfides are also predicted, which have the potential for a wide variety of applications such as coating in aerospace devices, energy conversion and storage, and flexible electronics. Chemistry ; Enthalpy ; Entropy (arrow of time) ; Statistical physics ; Thermodynamics ; Computational chemistry ; Physics Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Transition Metal Oxide Nanomaterials
Authors: Zhen Zhan | Yuxin Liu | Weizhen Wang | Guangyu Du | Songhua Cai | Peng Wang
Source: Nanoscale Horizons (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Atomic-level imaging of beam-sensitive COFs and MOFs by low-dose electron microscopy Electron microscopy, an important technique that allows for the precise determination of structural information with high spatiotemporal resolution, has become indispensable in unravelling the complex relationships between material structure and properties ranging from mesoscale morphology to atomic arrangement. However, beam-sensitive materials, particularly those comprising organic components such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs), would suffer catastrophic damage from the high energy electrons, hindering the determination of atomic structures. A low-dose approach has arisen as a possible solution to this problem based on the integration of advancements in several aspects: electron optical system, detector, image processing, and specimen preservation. This article summarizes the transmission electron microscopy characterization of MOFs and COFs, including local structures, host-guest interactions, and interfaces at the atomic level. Revolutions in advanced direct electron detectors, algorithms in image acquisition and processing, and emerging methodology for high quality low-dose imaging are also reviewed. Finally, perspectives on the future development of electron microscopy methodology with the support of computer science are presented. Characterization (materials science) ; Nanotechnology ; Electron microscope ; Transmission electron microscopy ; Detector ; Materials science ; Scanning transmission electron microscopy ; Electron tomography ; Direct imaging ; Electron ; Cathode ray ; Resolution (logic) ; High-resolution transmission electron microscopy ; Computer science ; Optics ; Physics ; Artificial intelligence Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Machine Learning in Materials Science
Authors: Ghassan.O.A. AL-Fakih | R.A. Ilyas | A. Atiqah | M.S.N. Atikah | R. Saidur | Alain Dufresne | Mohd Shahneel Saharudin | Hairul Abral | S.M. Sapuan
Source: International Journal of Biological Macromolecules (review, 2024-09-10)
Field: Materials Science — Materials Chemistry

Advanced functional materials based on nanocellulose/Mxene: A review Nanocellulose ; MXenes ; Biopolymer ; Nanotechnology ; Materials science ; Cellulose ; Composite material ; Chemical engineering ; Engineering ; Polymer MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Electromagnetic wave absorption materials
Authors: Li Sun | Yu Zhen Dong | Hangyu Li | Hanqi Meng | Jianfei Liu | Qigao Cao | Chunxu Pan
Source: Batteries (article, 2024-11-07)
Field: Materials Science — Materials Chemistry

Research Progress and Challenges of Carbon/MXene Composites for Supercapacitors Carbon materials/MXenes composite materials have gained widespread attention in the field of supercapacitors due to their excellent electrochemical performance. Carbon materials are considered ideal electrode materials for supercapacitors due to their high specific surface area, good conductivity, and outstanding electrochemical stability. MXenes, as a novel two-dimensional material, exhibit prominent conductivity, mechanical properties, and ionic conductivity, thereby showing great potential for applications in energy storage devices. The combination of carbon materials and MXenes is expected to fully leverage the advantages of both, optimizing electrode conductivity, enhancing the energy density and power density, and improving the charge–discharge performance. This article reviews the key research progress of carbon/MXenes composite materials in supercapacitors in recent years, including their synthesis methods, structural tuning, and improvements in their electrochemical performance. Finally, the article looks forward to future research directions and proposes potential strategies to enhance the overall performance of the composite materials and achieve large-scale applications. By addressing the existing challenges, carbon/MXenes composite materials are anticipated to achieve higher energy and power outputs for the supercapacitor field in the future, providing strong support for the development of new energy storage technologies such as electric vehicles and wearable devices. Supercapacitor ; Materials science ; Composite material ; Carbon fibers ; Smart material ; Composite number ; Electrochemistry ; Electrode MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Supercapacitor Materials and Fabrication
Authors: Kawaljit Singh Randhawa
Source: The Scientific World JOURNAL (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis, Properties, and Environmental Impact of Hybrid Pigments This article investigates the evolving domain of hybrid pigments, which integrate both organic and inorganic constituents to yield novel color properties and enhanced performance. Beginning with an overview of their significance across industries, the study delves into various types of hybrid pigments, focusing on synthesis techniques and recent advancements. The study examines their utilization in paints, inks, plastics, and cosmetics, emphasizing their ability to meet industrial demands. Critical factors such as color stability, lightfastness, and environmental impact are evaluated, with a focus on sustainability metrics. The review encompasses diverse aspects including synthesis methods, color stability, applications across sectors, and environmental considerations of hybrid pigments. Computer science ; Environmental chemistry ; Environmental science ; Chemistry Pigment Synthesis and Properties ; Dyeing and Modifying Textile Fibers ; Cultural Heritage Materials Analysis
Authors: Ravi R. Sonani | Simona Bianco | B. Dietrich | James Doutch | Emily R. Draper | Dave J. Adams | Edward H. Egelman
Source: Cell Reports Physical Science (article, 2024-01-31)
Field: Materials Science — Biomaterials

Atomic structures of naphthalene dipeptide micelles unravel mechanisms of assembly and gelation Peptide-based biopolymers have gained increasing attention due to their versatile applications. A naphthalene dipeptide (2NapFF) can form chirality-dependent tubular micelles, leading to supramolecular gels. The precise molecular arrangement within these micelles and the mechanism governing gelation have remained enigmatic. We determined, at near-atomic resolution, cryoelectron microscopy structures of the 2NapFF micelles LL-tube and LD-tube, generated by the stereoisomers (l,l)-2NapFF and (l,d)-2NapFF, respectively. The structures reveal that the fundamental packing of dipeptides is driven by the systematic π-π stacking of aromatic rings and that same-charge repulsion between the carbonyl groups is responsible for the stiffness of both tubes. The structural analysis elucidates how a single residue's altered chirality gives rise to markedly distinct tubular structures and sheds light on the mechanisms underlying the pH-dependent gelation of LL- and LD-tubes. The understanding of dipeptide packing and gelation mechanisms provides insights for the rational design of 2NapFF derivatives, enabling the modulation of micellar dimensions. Dipeptide ; Micelle ; Naphthalene ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Peptide ; Biochemistry ; Aqueous solution Supramolecular Self-Assembly in Materials ; Lipid Membrane Structure and Behavior ; Photochromic and Fluorescence Chemistry
Authors: Hao Yu | Luofu Liu | Ruilin Yin | Ivan Jayapurna | Rui Wang | Ting Xu
Source: Journal of the American Chemical Society (article, 2024-02-22)
Field: Chemistry — Organic Chemistry

Mapping Composition Evolution through Synthesis, Purification, and Depolymerization of Random Heteropolymers Random heteropolymers (RHPs) consisting of three or more comonomers have been routinely used to synthesize functional materials. While increasing the monomer variety diversifies the side-chain chemistry, this substantially expands the sequence space and leads to ensemble-level sequence heterogeneity. Most studies have relied on monomer composition and simulated sequences to design RHPs, but the questions remain unanswered regarding heterogeneities within each RHP ensemble and how closely these simulated sequences reflect the experimental outcomes. Here, we quantitatively mapped out the evolution of monomer compositions in four-monomer-based RHPs throughout a design-synthesis-purification-depolymerization process. By adopting a Jaacks method, we first determined 12 reactivity ratios directly from quaternary methacrylate RAFT copolymerization experiments to account for the influences of competitive monomer addition and the reversible activation/deactivation equilibria. The reliability of in silico analysis was affirmed by a quantitative agreement (<4% difference) between the simulated RHP compositions and the experimental results. Furthermore, we mapped out the conformation distribution within each ensemble in different solvents as a function of monomer chemistry, composition, and segmental characteristics via high-throughput computation based on self-consistent field theory (SCFT). These comprehensive studies confirmed monomer composition as a viable design parameter to engineer RHP-based functional materials as long as the reactivity ratios are accurately determined and the livingness of RHP synthesis is ensured. Chemistry ; Monomer ; Depolymerization ; In silico ; Sequence (biology) ; Size-exclusion chromatography ; Computational chemistry ; Polymer ; Polymer chemistry ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: Pjotrs Žguns | Konstantin Klyukin | Louis S. Wang | Grace Xiong | Ju Li | Sossina M. Haile | Bilge Yildiz
Source: Energy & Environmental Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Uncovering fast solid-acid proton conductors based on dynamics of polyanion groups and proton bonding strength Cation lattice flexibility and covalent bond lengths serve as good physical descriptors of proton conduction in solid acids and enable the discovery of promising proton conductors beyond traditional chemistries. Proton ; Covalent bond ; Electrical conductor ; Flexibility (engineering) ; Chemical physics ; Lattice (music) ; Thermal conduction ; Molecular dynamics ; Materials science ; Chemistry ; Nanotechnology ; Computational chemistry ; Physics ; Composite material ; Organic chemistry ; Nuclear physics Solid-state spectroscopy and crystallography ; Organic and Molecular Conductors Research ; Perovskite Materials and Applications
Authors: Dibyashree Shrestha
Source: Heliyon (article, 2024-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural and electrochemical evaluation of renewable carbons and their composites on different carbonization temperatures for supercapacitor applications This study explored the impact of carbonization temperature (400-700 °C) on the structural and electrochemical performances of H<sub>3</sub>PO<sub>4</sub>-activated carbons (ACs) for supercapacitor applications. Advanced characterization techniques, including XRD, Raman, SEM, TEM, FTIR, and BET analysis revealed the structural properties of the ACs. Electrochemical performance was evaluated through cyclic voltammetry (CV), galvanostatic charge discharge (GCD), and electrochemical impedance spectroscopy (EIS) tests. The AC carbonized at 400 °C (AC-400 °C) exhibited outstanding performance with a surface area of 1432.4 m<sup>2</sup> g<sup>-1</sup> and its electrode delivered a specific capacitance of 183.4 Fg<sup>-1</sup> in 6 M KOH electrolyte. It demonstrated remarkable cycle stability (94.3 % retention) at 3 Ag<sup>-1</sup> and an energy density (ED) of 4.2 Whkg<sup>-1</sup> at a power density (PD) of 137 Wkg<sup>-1</sup>. Combining AC-400 °C with MnO<sub>2</sub> in a 1:1 ratio (AC:MnO<sub>2</sub>-400 °C) further boosted the electrochemical performance. This composite electrode delivered a significantly higher specific capacitance of 491.3 Fg<sup>-1</sup>, outstanding cyclic stability of 99.6 % retention at 3 Ag<sup>-1</sup>, and an exceptional ED of 25.3 Whkg<sup>-1</sup> at a PD of 187.3 Wkg<sup>-1</sup>, surpassing that of AC-400 °C by more than six-fold. This remarkable enhancement highlighted the immense potential of AC-MnO<sub>2</sub> composites for high-performance supercapacitors. This study identified 400 °C as the optimal carbonization temperature for maximizing the electrochemical performance of AC electrodes. More importantly, it demonstrated the significant potential of AC:MnO<sub>2</sub>-400 °C composites for applications in high-performance supercapacitors. Supercapacitor ; Carbonization ; Materials science ; Composite material ; Electrochemistry ; Renewable energy ; Chemistry ; Electrode ; Scanning electron microscope ; Engineering Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: P. Vairavel | Akhil Chinta | Gaurav Ganesh Shetty | M. Srinivasulu | Wei‐Lung Tseng | Jayashree Ethiraj | Ganeshraja Ayyakannu Sundaram | A. Santhana Krishna Kumar
Source: Molecules (article, 2024-01-15)
Field: Chemistry — Organic Chemistry

Process Optimization and Equilibrium, Thermodynamic, and Kinetic Modeling of Toxic Congo Red Dye Adsorption from Aqueous Solutions Using a Copper Ferrite Nanocomposite Adsorbent In the present investigation of copper ferrite, a CuFe<sub>2</sub>O<sub>4</sub> nanocomposite adsorbent was synthesized using the sol-gel method, and its relevance in the adsorptive elimination of the toxic Congo red (CR) aqueous phase was examined. A variety of structural methods were used to analyze the CuFe<sub>2</sub>O<sub>4</sub> nanocomposite; the as-synthesized nanocomposite had agglomerated clusters with a porous, irregular, rough surface that could be seen using FE-SEM, and it also contained carbon (23.47%), oxygen (44.31%), copper (10.21%), and iron (22.01%) in its elemental composition by weight. Experiments were designed to achieve the most optimized system through the utilization of a central composite design (CCD). The highest uptake of CR dye at equilibrium occurred when the initial pH value was 5.5, the adsorbate concentration was 125 mg/L, and the adsorbent dosage was 3.5 g/L. Kinetic studies were conducted, and they showed that the adsorption process followed a pseudo-second-order (PSO) model (regression coefficient, R<sup>2</sup> = 0.9998), suggesting a chemisorption mechanism, and the overall reaction rate was governed by both the film and pore diffusion of adsorbate molecules. The process through which dye molecules were taken up onto the particle surface revealed interactions involving electrostatic forces, hydrogen bonding, and pore filling. According to isotherm studies, the equilibrium data exhibited strong agreement with the Langmuir model (R<sup>2</sup> = 0.9989), demonstrating a maximum monolayer adsorption capacity (q<sub>max</sub>) of 64.72 mg/g at pH 6 and 302 K. Considering the obtained negative ΔG and positive ΔH<sub>ads</sub> and ΔS<sub>ads</sub> values across all tested temperatures in the thermodynamic investigations, it was confirmed that the adsorption process was characterized as endothermic, spontaneous, and feasible, with an increased level of randomness. The CuFe<sub>2</sub>O<sub>4</sub> adsorbent developed in this study is anticipated to find extensive application in effluent treatment, owing to its excellent reusability and remarkable capability to effectively remove CR in comparison to other adsorbents. Adsorption ; Aqueous solution ; Congo red ; Nanocomposite ; Copper ; Chemisorption ; Langmuir adsorption model ; Chemical engineering ; Langmuir ; Monolayer ; Ferrite (magnet) ; Materials science ; Chemistry ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Composite material ; Nanotechnology Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Magnetic Properties and Synthesis of Ferrites