jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sergey Kucheryavskiy | Oxana Ye. Rodionova | Alexey L. Pomerantsev
Source: Analytica Chimica Acta (article, 2023-03-22)
Field: Chemistry — Analytical Chemistry

Procrustes cross-validation of multivariate regression models A generalization of Procrustes Cross-Validation - recently introduced novel approach for validation of chemometric models - is proposed. The generalized approach is faster than its predecessor by several orders of magnitude and can be used for validation of a wider range of models. Furthermore, it provides new tools for exploring the heterogeneity of the dataset, quality of cross-validation splits, presence of outliers, etc. The paper describes methodological aspects of the generalized approach, based on using Procrustean rules, the mathematical background, as well as presents practical results obtained using real chemical datasets. Outlier ; Generalization ; Multivariate statistics ; Cross-validation ; Range (aeronautics) ; Regression ; Procrustes analysis ; Chemistry ; Data mining ; Statistics ; Artificial intelligence ; Computer science ; Mathematics Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Pesticide Residue Analysis and Safety
Authors: Tommaso Magrini | Chelsea Fox | Adeline Wihardja | Athena Kolli | Chiara Daraio
Source: Advanced Materials (article, 2023-10-16)
Field: Materials Science — Polymers and Plastics

Control of Mechanical and Fracture Properties in Two‐Phase Materials Reinforced by Continuous, Irregular Networks Composites with high strength and high fracture resistance are desirable for structural and protective applications. Most composites, however, suffer from poor damage tolerance and are prone to unpredictable fractures. Understanding the behavior of materials with an irregular reinforcement phase offers fundamental guidelines for tailoring their performance. Here, the fracture nucleation and propagation in two phase composites, as a function of the topology of their irregular microstructures is studied. A stochastic algorithm is used to design the polymeric reinforcing network, achieving independent control of topology and geometry of the microstructure. By tuning the local connectivity of isodense tiles and their assembly into larger structures, the mechanical and fracture properties of the architected composites are tailored at the local and global scale. Finally, combining different reinforcing networks into a spatially determined meso-scale assembly, it is demonstrated how the spatial propagation of fracture in architected composite materials can be designed and controlled a priori. Materials science ; Composite material ; Fracture (geology) ; Microstructure ; Nucleation ; Phase (matter) ; Composite number ; Fracture mechanics ; Flexural strength ; Topology (electrical circuits) ; Mathematics Polymer composites and self-healing ; Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials
Authors: Luigi Ranalli | Carla Verdi | Lorenzo Monacelli | Georg Kresse | Matteo Calandra | Cesare Franchini
Source: Advanced Quantum Technologies (article, 2023-02-22)
Field: Materials Science — Materials Chemistry

Temperature‐Dependent Anharmonic Phonons in Quantum Paraelectric KTaO <sub>3</sub> by First Principles and Machine‐Learned Force Fields Abstract Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties and designing new functionalities. This work examines the quantum paraelectric state, an elusive state of matter characterized by the smooth saturation of the ferroelectric instability at low temperature due to quantum fluctuations associated with anharmonic phonon effects. The temperature‐dependent evolution of the soft ferroelectric phonon mode in the quantum paraelectric KTaO 3 in the range 0–300 K is modeled by combining density functional theory (DFT) calculations with the stochastic self‐consistent harmonic approximation assisted by an on‐the‐fly machine‐learned force field. The calculated data show that including anharmonic terms is essential to stabilize the spurious imaginary ferroelectric phonon predicted by DFT in the harmonic approximation, in agreement with experiments. Augmenting the DFT workflow with machine‐learned force fields allows for efficient stochastic sampling of the configuration space using large supercells in a wide temperature range, inaccessible to conventional ab initio protocols. This work proposes a robust computational workflow capable of accounting for collective behaviors involving different degrees of freedom and occurring at large time/length scales, paving the way for precise modeling and control of quantum effects in materials. Anharmonicity ; Phonon ; Ferroelectricity ; Quantum ; Dielectric ; Condensed matter physics ; Ab initio ; Physics ; Statistical physics ; Quantum mechanics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials
Authors: Rui Wang | Yanzhou Ji | Tianle Cheng | Fei Xue | Long‐Qing Chen | Youhai Wen
Source: Acta Materialia (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Phase-field modeling of alloy oxidation at high temperatures Oxide ; Kinetics ; Materials science ; Alloy ; Microstructure ; Phase (matter) ; Thermodynamics ; Morphology (biology) ; Field (mathematics) ; Metallurgy ; Chemical engineering ; Chemical physics ; Chemistry ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; High-Temperature Coating Behaviors
Authors: Yi Shen | Jiaxin Wu | Chao Zhu | Jingkai Zhao | Qile Fang | Yong Zheng | Calum T. J. Ferguson | Shuang Song
Source: Chemical Engineering Journal (article, 2023-04-15)
Field: Materials Science — Materials Chemistry

Bifunctional covalent triazine frameworks based on Ti-ON bonds for micropollutants removal: Effects of 3D extended structure and electron transport bridges Adsorption ; Photocatalysis ; Chemical engineering ; Degradation (telecommunications) ; Covalent bond ; Water treatment ; Bifunctional ; Diffusion ; Materials science ; Mass transfer ; Electron transfer ; Chemistry ; Photochemistry ; Catalysis ; Organic chemistry ; Environmental engineering ; Chromatography ; Environmental science Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Membrane Separation Technologies
Authors: Kanika Sharma | Ram Kumar Tittal | Kashmiri Lal | Ramling S. Mathpati | Vikas D. Ghule
Source: New Journal of Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Fluorescent 7-azaindole<i>N</i>-linked 1,2,3-triazole: synthesis and study of antimicrobial, molecular docking, ADME and DFT properties Two libraries of antimicrobial and fluorescent 7-azaindole N -linked benzyl/phenyl 1,2,3-triazole hybrids have been synthesized via Cu (II) catalyzed click reaction. Molecular docking, ADME, Molinspiration and DFT studies were also carried out. Chemistry ; ADME ; Antimicrobial ; Combinatorial chemistry ; 1,2,3-Triazole ; Docking (animal) ; Triazole ; Click chemistry ; Pharmacophore ; Stereochemistry ; Fluorescence ; Computational chemistry ; Organic chemistry ; Biochemistry ; In vitro Click Chemistry and Applications ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Ramsha Munir | Ameer Fawad Zahoor | Sadia Javed | Bushra Parveen | Asim Mansha | Ahmad Irfan | Samreen Gul Khan | Ali Irfan | Katarzyna Kotwica-Mojzych | Mariusz Mojzych
Source: Molecules (review, 2023-07-26)
Field: Chemistry — Organic Chemistry

Simmons–Smith Cyclopropanation: A Multifaceted Synthetic Protocol toward the Synthesis of Natural Products and Drugs: A Review Simmons-Smith cyclopropanation is a widely used reaction in organic synthesis for stereospecific conversion of alkenes into cyclopropane. The utility of this reaction can be realized by the fact that the cyclopropane motif is a privileged synthetic intermediate and a core structural unit of many biologically active natural compounds such as terpenoids, alkaloids, nucleosides, amino acids, fatty acids, polyketides and drugs. The modified form of Simmons-Smith cyclopropanation involves the employment of Et<sub>2</sub>Zn and CH<sub>2</sub>I<sub>2</sub> (Furukawa reagent) toward the total synthesis of a variety of structurally complex natural products that possess broad range of biological activities including anticancer, antimicrobial and antiviral activities. This review aims to provide an intriguing glimpse of the Furukawa-modified Simmons-Smith cyclopropanation, within the year range of 2005 to 2022. Cyclopropanation ; Cyclopropane ; Chemistry ; Total synthesis ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Catalysis ; Ring (chemistry) Cyclopropane Reaction Mechanisms ; Carbohydrate Chemistry and Synthesis ; Asymmetric Synthesis and Catalysis
Authors: Leyla Danai | Lewis A. Rolband | Valentina Abondano Perdomo | Elizabeth Skelly | Taejin Kim | Kirill A. Afonin
Source: Nanomedicine (review, 2023-04-01)
Field: Materials Science — Materials Chemistry

Optical, Structural and Antibacterial Properties of Silver Nanoparticles and DNA-Templated Silver Nanoclusters Silver nanoparticles (AgNPs) are increasingly considered for biomedical applications as drug-delivery carriers, imaging probes and antibacterial agents. Silver nanoclusters (AgNCs) represent another subclass of nanoscale silver. AgNCs are a promising tool for nanomedicine due to their small size, structural homogeneity, antibacterial activity and fluorescence, which arises from their molecule-like electron configurations. The template-assisted synthesis of AgNCs relies on organic molecules that act as polydentate ligands. In particular, single-stranded nucleic acids reproducibly scaffold AgNCs to provide fluorescent, biocompatible materials that are incorporable in other formulations. This mini review outlines the design and characterization of AgNPs and DNA-templated AgNCs, discusses factors that affect their physicochemical and biological properties, and highlights applications of these materials as antibacterial agents and biosensors. Nanoclusters ; Nanotechnology ; Nanomedicine ; Biosensor ; Silver nanoparticle ; Nanoparticle ; Fluorescence ; Materials science ; Drug delivery ; Chemistry ; Combinatorial chemistry Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Nan Zhang | Wencong Sun | Yao Zhang | Huan‐Huan Jiang | Ren‐Gen Xiong | Shuai Dong | Han‐Yue Zhang
Source: Nature Communications (article, 2023-09-20)
Field: Materials Science — Materials Chemistry

Organic radical ferroelectric crystals with martensitic phase transition Organic martensitic compounds are an emerging type of smart material with intriguing physical properties including thermosalient effect, ferroelasticity, and shape memory effect. However, due to the high structural symmetry and limited design theories for these materials, the combination of ferroelectricity and martensitic transformation has rarely been found in organic systems. Here, based on the chemical design strategies for molecular ferroelectrics, we show a series of asymmetric 1,4,5,8-naphthalenediimide derivatives with the homochiral amine and 2,2,6,6-tetramethylpiperidine-N-oxyl components, which adopt the low-symmetric polar structure and so allow ferroelectricity. Upon H/F substitution, the fluorinated compounds exhibit reversible ferroelectric and martensitic transitions at 399 K accompanied by a large thermal hysteresis of 132 K. This large thermal hysteresis with two competing (meta)-stable phases is further confirmed by density functional theory calculations. The rare combination of martensitic phase transition and ferroelectricity realizes the bistability with two different ferroelectric phases at room temperature. Our finding provides insight into the exploration of martensitic ferroelectric compounds with potential applications in switchable memory devices, soft robotics, and smart actuators. Ferroelectricity ; Phase transition ; Materials science ; Martensite ; Phase (matter) ; Crystallography ; Condensed matter physics ; Chemical physics ; Chemistry ; Optoelectronics ; Microstructure ; Physics ; Organic chemistry ; Metallurgy Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research ; Photorefractive and Nonlinear Optics
Authors: Yufeng Zhang | Shuai Zhang | Liang Chen | Junqing Shi | Lei Ji
Source: Advanced Materials (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Sequential‐Stimuli Induced Stepwise‐Response of Pyridylpyrenes Stimuli-responsive materials, especially multi-stimuli-responsive materials, can sense external stimuli such as light, heat, and force, have shown great potential in drug delivery, data storage, encryption, energy-harvesting, and artificial intelligence. Conventional multi-stimuli-responsive materials are sensitive to each independent stimulus, causing losses in the diversity and accuracy of the identification for practical application. Herein, a unique phenomenon of sequential-stimuli induced stepwise-response generated from elaborately designed single-component organic materials is reported, which shows large bathochromic shifts up to 5800 cm<sup>-1</sup> under sequential stimuli of force and light. In contrast to multi-stimuli-responsive materials, the response of these materials strictly relies on the sequence of stimuli, allowing logicality, rigidity, and accuracy to be integrated into one single-component material. The molecular keypad lock is built based on these materials, pointing promising to a future for this logical response in significant practical applications. This breakthrough gives a new drive to classical stimuli-responsiveness and provides a fundamental design strategy for new generations of high-performance stimuli-responsive materials. Keypad ; Stimulus (psychology) ; Materials science ; Bathochromic shift ; Computer science ; Biological system ; Nanotechnology ; Cognitive psychology ; Biology ; Optics ; Physics ; Computer hardware Luminescence and Fluorescent Materials ; Polydiacetylene-based materials and applications ; Supramolecular Self-Assembly in Materials
Authors: Liqiong Zhang | Yu-Jie Zhang | Shenghui Jiao | Junliu Zhang | Xin Zhao | Honglei Chen | Jianchun Jiang
Source: ChemSusChem (article, 2023-03-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Biomass‐Derived Carbon Electrodes for High‐Performance Supercapacitors Supercapacitors with the performance advantages of high-power density are emerging materials for energy storage/conversion systems that can combat climate change caused by CO<sub>2</sub> emissions and are of importance with the development of electronic products and artificial intelligence. But rationally preparing high-performance electrode with high mass-loading quantity remains challenge. Herein, we have opted for chitosan as well-structured binding agent to combine with active carbon (SSP-900), a 3D hierarchical micro-meso-macro porous biochar previously obtained, to synthesize high mass-loading freestanding electrode. Especially, the freestanding material (C<sub>1000</sub> G<sub>0.2</sub> ), owning 0.2 g SSP-900 and suffering carbonization at 1000 °C exhibits high specific surface area of 389.3 cm<sup>2</sup> g<sup>-1</sup> , and self-doped N, O (2.75 %, 5.64 %). That awards C<sub>1000</sub> G<sub>0.2</sub> outstanding electrochemical properties, including high specific mass capacitance of 199.2 F g<sup>-1</sup> , splendid specific area capacitance of 4.37 F cm<sup>-2</sup> in 21.93 g cm<sup>-2</sup> , which is more competitive than conventional freestanding materials. Symmetrical supercapacitor with mass loading of 12 mg is assembled and exhibits large specific capacitance of 65 F g<sup>-1</sup> , high energy density of 32.5 Wh kg<sup>-1</sup> under the power density of 90.4 W kg<sup>-1</sup> , and capacitance stability of 98 % after 10,000 cycles. The distinguished electrochemical performance of freestanding electrodes supplies prospective application for storing/converting electrical energy from intermittent solar and wind. Supercapacitor ; Capacitance ; Materials science ; Carbonization ; Electrochemistry ; Power density ; Electrode ; Nanotechnology ; Chemical engineering ; Biomass (ecology) ; Carbon fibers ; Energy storage ; Specific surface area ; High mass ; Composite material ; Composite number ; Power (physics) ; Chemistry ; Organic chemistry ; Scanning electron microscope ; Thermodynamics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Conducting polymers and applications
Authors: Selvaganapathy Ganesan | Kalaipriya Ramajayam | Thangavelu Kokulnathan | Arunkumar Palaniappan
Source: Molecules (review, 2023-06-07)
Field: Materials Science — Materials Chemistry

Recent Advances in Two-Dimensional MXene-Based Electrochemical Biosensors for Sweat Analysis Sweat, a biofluid secreted naturally from the eccrine glands of the human body, is rich in several electrolytes, metabolites, biomolecules, and even xenobiotics that enter the body through other means. Recent studies indicate a high correlation between the analytes' concentrations in the sweat and the blood, opening up sweat as a medium for disease diagnosis and other general health monitoring applications. However, low concentration of analytes in sweat is a significant limitation, requiring high-performing sensors for this application. Electrochemical sensors, due to their high sensitivity, low cost, and miniaturization, play a crucial role in realizing the potential of sweat as a key sensing medium. MXenes, recently developed anisotropic two-dimensional atomic-layered nanomaterials composed of early transition metal carbides or nitrides, are currently being explored as a material of choice for electrochemical sensors. Their large surface area, tunable electrical properties, excellent mechanical strength, good dispersibility, and biocompatibility make them attractive for bio-electrochemical sensing platforms. This review presents the recent progress made in MXene-based bio-electrochemical sensors such as wearable, implantable, and microfluidic sensors and their applications in disease diagnosis and developing point-of-care sensing platforms. Finally, the paper discusses the challenges and limitations of MXenes as a material of choice in bio-electrochemical sensors and future perspectives on this exciting material for sweat-sensing applications. Biosensor ; SWEAT ; Nanotechnology ; Electrochemistry ; Materials science ; Chemistry ; Medicine ; Electrode ; Physical chemistry ; Internal medicine MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Energy Harvesting in Wireless Networks
Authors: Yasmine S. Al-Hamdani | Andrea Zen | Angelos Michaelides | Dario Alfè
Source: Physical Review Materials (article, 2023-03-13)
Field: Materials Science — Materials Chemistry

Mechanisms of adsorbing hydrogen gas on metal decorated graphene Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely used fuel, we require more efficient methods of storing it than the current standard of pressurized cylinders. An alternative method is to adsorb ${\mathrm{H}}_{2}$ in a material and avoid the use of high pressures. Among many potential materials, layered materials such as graphene present a practical advantage as they are lightweight. However, graphene and other 2D materials typically bind ${\mathrm{H}}_{2}$ too weakly to store it at the typical operating conditions of a hydrogen fuel cell, meaning that high pressure would still be required. Modifying the material, for example by decorating graphene with adatoms, can strengthen the adsorption energy of ${\mathrm{H}}_{2}$ molecules, but the underlying mechanisms are still not well understood. In this work, we systematically screen alkali and alkaline-earth metal decorated graphene sheets for the static thermodynamic adsorption of hydrogen gas from first principles and focus on the mechanisms of binding. We show that there are three mechanisms of adsorption on metal decorated graphene and each leads to distinctly different hydrogen adsorption structures. The three mechanisms can be described as weak van der Waals physisorption, metal adatom facilitated polarization, and Kubas adsorption. Among these mechanisms, we find that Kubas adsorption is easily perturbed by an external electric field, providing a way to tune ${\mathrm{H}}_{2}$ adsorption. This work is foundational and builds our understanding of ${\mathrm{H}}_{2}$ adsorption under idealized conditions. Graphene ; Physisorption ; Adsorption ; Materials science ; van der Waals force ; Hydrogen ; Metal ; Nanotechnology ; Hydrogen fuel ; Chemical physics ; Alkali metal ; Molecule ; Chemical engineering ; Physical chemistry ; Chemistry ; Organic chemistry ; Metallurgy Graphene research and applications ; Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Marina P. Oliveira | Philippe H. Hünenberger
Source: Journal of Chemical Theory and Computation (article, 2023-03-15)
Field: Chemistry — Organic Chemistry

Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization We recently introduced the CombiFF scheme [Oliveira et al., <i>J. Chem. Theory Comput</i>. <b>2020</b>, <i>16</i>, 7525], an approach for the automated refinement of force-field parameters against experimental condensed-phase data for large compound families. Using this scheme, once the time-consuming task of target-data selection and curation has been performed, the force-field optimization itself is both straightforward and fast. As a result, CombiFF provides an ideal framework for evaluating the influence of functional-form decisions on the accuracy of a force field at an optimal level of parametrization. We already used this approach to assess the effect of using an all-atom representation compared to united-atom representations in the force field [Oliveira et al., <i>J. Chem. Theory Comput</i>. <b>2022</b>, <i>18</i>, 6757]. Here, CombiFF is applied to assess the effect of three Lennard-Jones combination rules, geometric-mean (GM), Lorentz-Berthelot (LB), or Waldman-Hagler (WH), on the simulated properties of organic liquids. The comparison is performed in terms of the experimental liquid density ρ<sub>liq</sub>, vaporization enthalpy Δ<i>H</i><sub>vap</sub>, surface-tension coefficient γ, static relative dielectric permittivity ϵ, and self-diffusion coefficient <i>D</i>. The calibrations of the three force-field variants are carried out independently against 2044 experimental values for ρ<sub>liq</sub>, and Δ<i>H</i><sub>vap</sub> concerning 1516 compounds. The resulting root-mean-square deviations from experiment are 30.0, 26.9, and 36.7 kg m<sup>-3</sup> for ρ<sub>liq</sub> and 2.8, 2.8, and 2.9 kJ mol<sup>-1</sup> for Δ<i>H</i><sub>vap</sub>, when applying the GM, LB, and WH combination rules, respectively. In terms of these (and the other) properties, the three combination rules perform comparatively well, with the GM and LB results being more similar to each other and slightly more accurate compared to experiment. In contrast, the use of distinct combination rules for the parameter calibration and property calculation leads to much larger errors. Parametrization (atmospheric modeling) ; Force field (fiction) ; Combining rules ; Thermodynamics ; Chemistry ; Field (mathematics) ; Surface tension ; Diffusion ; Vaporization ; Atom (system on chip) ; Statistical physics ; Physics ; Computer science ; Mathematics ; Quantum mechanics ; Binary number Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Spectroscopy and Quantum Chemical Studies