jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jianpeng Ao | Xiaofeng Fang | Liyang Ma | Zhijie Liu | Simin Wu | Changfeng Wu | Minbiao Ji
Source: Advanced Photonics (article, 2023-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Photoswitchable vibrational nanoscopy with sub-100-nm optical resolution Stimulated Raman scattering (SRS) microscopy has shown superior chemical resolution due to the much narrower vibrational spectral bandwidth than its fluorescence counterpart. However, breaking the diffraction-limited spatial resolution of SRS imaging is much more challenging because of the intrinsically weak scattering cross section and inert/stable nature of molecular bond vibrations. We report superresolution SRS (SR-SRS) nanoscopy based on reversible-switchable vibrational photochromic probes integrated with point spread function engineering strategy. By introducing a Gaussian-shaped ultraviolet excitation beam and a donut-shaped visible depletion beam in addition to the pump and Stokes beams, SR-SRS could reach sub-100 nm resolution on photoswitchable nanoparticles (NPs). Furthermore, NP-treated live cell imaging was demonstrated with resolution improvement by a factor of ∼4. Our proof-of-principle work provides the potential for SR vibrational imaging to assist research on complex biological systems. Raman scattering ; Optics ; Materials science ; Super-resolution microscopy ; Resolution (logic) ; Raman spectroscopy ; Image resolution ; Microscopy ; Fluorescence ; Physics ; Fluorescence microscope Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Fluorescence Microscopy Techniques ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Laura M. Thierer | Ashley Petersen | Marina E. Michaud | Christian A. Sanchez | Samantha R. Brayton | William M. Wuest | Kevin P. C. Minbiole
Source: ACS Infectious Diseases (article, 2023-02-09)
Field: Chemistry — Organic Chemistry

Atom Economical QPCs: Phenyl-Free Biscationic Quaternary Phosphonium Compounds as Potent Disinfectants Quaternary ammonium compounds (QACs) are vital disinfectants for the neutralization of pathogenic bacteria in clinical, domestic, and commercial settings. After decades of dependence on QACs, the emergence of antimicrobial resistance to this class of compounds threatens the ability of existing QAC products to effectively manage rising bacterial threats. The need for new disinfectants is therefore urgent, with quaternary phosphonium compounds (QPCs) emerging as a new class of promising antimicrobials that boast significant activity against highly resistant bacteria. Reported here is a series of twenty-one novel QPCs that replace phenyl substituents on the phosphorus center with alkyl groups yet allow for rapid synthetic routes in high yields. Within this series are structures containing methyl, ethyl, or cyclohexyl phosphonium substituents on bisphosphane scaffolds bearing ethyl linkers, affording atom economical structures and ones that represent exact analogs to nitrogenous amphiphiles. The resultant bisQPC structures display high antibacterial efficacy enjoyed by comparably constructed QACs, with three structures in the single-digit micromolar activity range despite structural simplification. Phosphonium ; Antimicrobial ; Alkyl ; Bacteria ; Combinatorial chemistry ; Chemistry ; Ammonium ; Organic chemistry ; Biology Antimicrobial agents and applications ; Synthesis and Characterization of Heterocyclic Compounds ; Pneumocystis jirovecii pneumonia detection and treatment
Authors: Jonathan Zaslavsky | Christine Allen
Source: Scientific Data (article, 2023-12-20)
Field: Chemistry — Spectroscopy

A dataset of formulation compositions for self-emulsifying drug delivery systems Self-emulsifying drug delivery systems (SEDDS) are a well-established formulation strategy for improving the oral bioavailability of poorly water-soluble drugs. Traditional development of these formulations relies heavily on empirical observation to assess drug and excipient compatibility, as well as to select and optimize the formulation compositions. The aim of this work was to leverage previously developed SEDDS in the literature to construct a comprehensive SEDDS dataset that can be used to gain insights and advance data-driven approaches to formulation development. A dataset comprised of 668 unique SEDDS formulations encompassing 20 poorly water-soluble drugs was curated. While there are still opportunities to enhance the quality and quantity of data on SEDDS, this research lays the groundwork to potentially simplify the SEDDS formulation development process. Drug delivery ; Drug ; Computer science ; Chemistry ; Pharmacology ; Medicine ; Organic chemistry Analytical Chemistry and Chromatography ; Drug Solubulity and Delivery Systems ; Protein purification and stability
Authors: Charlene Harriswangler | Juan C. Frías | M. Teresa Albelda | Laura Valencia | Enrique García‐España | David Esteban‐Gómez | Carlos Platas‐Iglesias
Source: Inorganic Chemistry (article, 2023-10-02)
Field: Chemistry — Inorganic Chemistry

Donor Radii in Rare-Earth Complexes We present a set of donor radii for the rare-earth cations obtained from the analysis of structural data available in the Cambridge Structural Database (CSD). Theoretical calculations using density functional theory (DFT) and wave function approaches (NEVPT2) demonstrate that the Ln-donor distances can be broken down into contributions of the cation and the donor atom, with the minimum in electron density (ρ) that defines the position of (3,-1) critical points corresponding well with Shannon's crystal radii (CR). Subsequent linear fits of the experimental bond distances for all rare earth cations (except <i>Pm</i><sup>3+</sup>) afforded donor radii (<i>r</i><sub>D</sub>) that allow for the prediction of Ln-donor distances regardless of the nature of the rare-earth cation and its oxidation state. This set of donor radii can be used to rationalize structural data and identify particularly weak or strong interactions, which has important implications in the understanding of the stability and reactivity of complexes of these metal ions. A few cases of incorrect atom assignments in X-ray structures were also identified using the derived <i>r</i><sub>D</sub> values. Chemistry ; Density functional theory ; Atom (system on chip) ; Reactivity (psychology) ; Rare earth ; Ion ; Crystallography ; Ionic radius ; Bond length ; Metal ; Lanthanide ; Oxidation state ; Computational chemistry ; Crystal structure ; Mineralogy Radioactive element chemistry and processing ; Lanthanide and Transition Metal Complexes ; Inorganic Chemistry and Materials
Authors: Sofia M. Morozova | Leticia López-Flores | Albert Gevorkian | Honghu Zhang | Vahid Adibnia | Weiqing Shi | Dmytro Nykypanchuk | Tatiana G. Statsenko | Gilbert C. Walker | Oleg Gang | Mónica Olvera de la Cruz | Eugenia Kumacheva
Source: ACS Nano (article, 2023-07-17)
Field: Materials Science — Materials Chemistry

Colloidal Clusters and Networks Formed by Oppositely Charged Nanoparticles with Varying Stiffnesses Colloidal clusters and gels are ubiquitous in science and technology. Particle softness has a strong effect on interparticle interactions; however, our understanding of the role of this factor in the formation of colloidal clusters and gels is only beginning to evolve. Here, we report the results of experimental and simulation studies of the impact of particle softness on the assembly of clusters and networks from mixtures of oppositely charged polymer nanoparticles (NPs). Experiments were performed below or above the polymer glass transition temperature, at which the interaction potential and adhesive forces between the NPs were significantly varied. Hard NPs assembled in fractal clusters that subsequently organized in a kinetically arrested colloidal gel, while soft NPs formed dense precipitating aggregates, due to the NP deformation and the decreased interparticle distance. Importantly, interactions of hard and soft NPs led to the formation of discrete precipitating NP aggregates at a relatively low volume fraction of soft NPs. A phenomenological model was developed for interactions of oppositely charged NPs with varying softnesses. The experimental results were in agreement with molecular dynamics simulations based on the model. This work provides insight on interparticle interactions before, during, and after the formation of hard-hard, hard-soft, and soft-soft contacts and has impact for numerous applications of reversible colloidal gels, including their use as inks for additive manufacturing. Nanoparticle ; Nanotechnology ; Materials science ; Colloid ; Colloidal particle ; Chemical physics ; Chemical engineering ; Chemistry ; Engineering Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Field-Flow Fractionation Techniques
Authors: Gene Yang | Sang‐Hoon Nam | Gina Han | Nicholas X. Fang | Dongkyu Lee
Source: ACS Applied Materials & Interfaces (article, 2023-10-19)
Field: Materials Science — Materials Chemistry

Achieving Fast Oxygen Reduction on Oxide Electrodes by Creating 3D Multiscale Micro-Nano Structures for Low-Temperature Solid Oxide Fuel Cells Fast oxygen reduction reaction (ORR) at the cathode is a key requirement for the realization of low-temperature solid oxide fuel cells (SOFCs). While the design of three-dimensional (3D) structures has emerged as a new and promising approach to improving the electrochemical performance of SOFC cathodes, achieving versatile structures and structural stability is still challenging. In this study, we demonstrate a novel architectural design for a superior cathode with fast ORR activity. By employing a completely new fabrication process comprising a 3D printing technique and pulsed laser deposition (PLD), we design 3D La<sub>0.8</sub>Sr<sub>0.2</sub>CoO<sub>3-δ</sub> (LSC) micro-nano structures with the desired shape. 3D-printed yttria-stabilized ZrO<sub>2</sub> (YSZ) microstructures significantly increase the ratio of surface area to volume while maintaining suitable ionic conductivity comparable to that of single-crystalline YSZ substrates. Scanning electron microscopy and energy dispersive X-ray microanalysis reveal the formation of crack- or void-free YSZ microstructures and the uniform deposition of LSC films by PLD on the YSZ microstructures. The 3D LSC micro-nano structures show significantly enhanced oxygen surface exchange coefficients (<i>k</i><sub>chem</sub>) extracted from electrical conductivity relaxation (ECR) measurements by up to 3 orders of magnitude relative to the bulk LSC. Furthermore, electrochemical impedance spectroscopy measurements verify the <i>k</i><sub>chem</sub> values from ECR and no directional difference in the measured ORR activity depending on the shape of 3D microstructures. The dramatic enhancement of the ORR activity of LSC is attributed to the increased film surface areas resulting from the 3D YSZ microstructures. Materials science ; Yttria-stabilized zirconia ; Microstructure ; Cathode ; Oxide ; Solid oxide fuel cell ; Dielectric spectroscopy ; Scanning electron microscope ; Pulsed laser deposition ; Nanotechnology ; Chemical engineering ; Electrode ; Electrochemistry ; Composite material ; Thin film ; Anode ; Metallurgy ; Cubic zirconia Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science
Authors: Nengfu Chen | Chong He | Weiren Zhu
Source: Nanomaterials (article, 2023-01-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Lightweight Machine-Learning Model for Efficient Design of Graphene-Based Microwave Metasurfaces for Versatile Absorption Performance Graphene, as a widely used nanomaterial, has shown great flexibility in designing optically transparent microwave metasurfaces with broadband absorption. However, the design of graphene-based microwave metasurfaces relies on cumbersome parameter sweeping as well as the expertise of researchers. In this paper, we propose a machine-learning network which enables the forward prediction of reflection spectra and inverse design of versatile microwave absorbers. Techniques such as the normalization of input and transposed convolution layers are introduced in the machine-learning network to make the model lightweight and efficient. Particularly, the tunable conductivity of graphene enables a new degree in the intelligent design of metasurfaces. The inverse design system based on the optimization method is proposed for the versatile design of microwave absorbers. Representative cases are demonstrated, showing very promising performances on satisfying various absorption requirements. The proposed machine-learning network has significant potential for the intelligent design of graphene-based metasurfaces for various microwave applications. Microwave ; Graphene ; Computer science ; Broadband ; Materials science ; Absorption (acoustics) ; Flexibility (engineering) ; Reflection loss ; Electronic engineering ; Nanotechnology ; Engineering ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Yunwu Fan | Yu Deng | Yi Yang | Xin Deng | Qianhui Li | Boqi Xu | Jianyu Pan | Sisi Liu | Yan Kong | Chang-Er Chen
Source: Environmental Science Advances (article, 2023-12-01)
Field: Chemistry — Spectroscopy

Modelling and predicting liquid chromatography retention time for PFAS with no-code machine learning Machine learning is increasingly popular and promising in environmental science due to its potential in solving various environmental problems, particularly with simple code-free tools. Code (set theory) ; Simple (philosophy) ; Computer science ; Retention time ; Artificial intelligence ; Machine learning ; Chromatography ; Chemistry ; Programming language Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Health, Environment, Cognitive Aging
Authors: Andrea Antolín-Rodríguez | Daniel Merino-Maldonado | José M. González‐Domínguez | María Fernández‐Raga | Julia Ma. Morán-del Pozo | Julia García-González | Andrés Juan-Valdés
Source: Heliyon (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Performance of graphene oxide as a water-repellent coating nanomaterial to extend the service life of concrete structures Surface treatments help to protect the built heritage against damage (environmental, accidental, etc.), reducing repair and restitution costs and increasing the useful life of building materials. The use of nanomaterials is currently the most important field of research in surface treatment technology for the preservation of building materials and, more specifically, to improve their durability and prevent their deterioration, extending their useful life. This paper studies the influence of a graphene oxide (GO) suspension as a surface treatment on the properties of concrete. The results indicate that, at best, surface treatment with GO can decrease both the water absorption and capillary absorption of concrete by about 15 %. The increase in the amount of GO deposited as a surface treatment leads to a further reduction in concrete water absorption. It is shown that, at best, GO coating also reduces water penetration at low and high pressures by approximately 20 % and 60 %, respectively. In addition, scanning electron microscopy analysis shows that GO surface treatment facilitates the hydration process and densifies the concrete microstructure. A simple aqueous suspension of GO is revealed as a tool with a high potential to protect concrete surfaces in a fast and cost-effective way, thanks to the easy application by spraying and the small amount of material needed to obtain great results. Coating ; Materials science ; Graphene ; Durability ; Oxide ; Nanomaterials ; Absorption of water ; Service life ; Microstructure ; Composite material ; Nanotechnology ; Metallurgy Magnesium Oxide Properties and Applications ; Building materials and conservation ; Concrete and Cement Materials Research
Authors: Sumedh Ghude | Chandra Chowdhury
Source: Chemistry - A European Journal (article, 2023-08-28)
Field: Chemistry — Inorganic Chemistry

Exploring Hydrogen Storage Capacity in Metal‐Organic Frameworks: A Bayesian Optimization Approach Metal-organic Frameworks (MOFs) can be employed for gas storage, capture, and sensing. Finding the MOF with the best adsorption property from a large database is usual for adsorption calculations. In high-throughput computational research, the expense of computing thermodynamic quantities limits the finding of MOFs for separations and storage. In this work, we demonstrate the usefulness of Bayesian optimization (BO) for estimating the H<sub>2</sub> uptake capability of MOFs by using an existing dataset containing 98000 real and hypothetical MOFs. We demonstrate that in order to recover the best candidate MOFs, less than 0.027 % of the database needs to be screened using the BO method. This allows future adsorption experiments on a small sample of MOFs to be undertaken with minimal experimental effort by effectively screening MOF databases. In addition, the presented BO can provide comprehensible material design insights, and the framework will be transferable to optimizing other target properties. We also suggest using Particle Swarm Optimisation (PSO), a swarm intelligence technique in artificial intelligence, to estimate MOFs' H<sub>2</sub> uptake potential to achieve results comparable to BO. In addition, we implement a novel modification of PSO called Evolutionary-PSO (EPSO) to compare and find interesting outcomes. Bayesian optimization ; Hydrogen storage ; Bayesian probability ; Metal-organic framework ; Computer science ; Hydrogen ; Environmental science ; Artificial intelligence ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Prashanth Srinivasan | Alexander V. Shapeev | Jörg Neugebauer | Fritz Körmann | Blazej Grabowski
Source: Physical review. B./Physical review. B (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Anharmonicity in bcc refractory elements: A detailed <i>ab initio</i> analysis Explicit anharmonicity, defined as the vibrational contribution beyond the quasiharmonic approximation, is qualitatively different between the group V and group VI bcc refractory elements. Group V elements show a small and mostly negative anharmonic entropy, whereas group VI elements have a large positive anharmonic entropy, strongly increasing with temperature. Here, we explain this difference utilizing highly accurate anharmonic free energies and entropies from ab initio calculations for Nb and Ta (group V), and Mo and W (group VI). The numerically calculated entropies are in agreement with prior experimental data. The difference in behavior between the two sets of elements arises not from their high-temperature behavior but rather from the $0\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ quasiharmonic reference state. We understand this by analyzing the $0\phantom{\rule{0.16em}{0ex}}\mathrm{K}$ and the high-temperature phonon density of states and the electronic density of states. The qualitative difference disappears when the anharmonicity is instead referenced with a high-temperature effective harmonic potential. However, even for an optimized effective harmonic reference, the remaining effective anharmonicity is significant. The reason is that the anharmonicity in the bcc systems---carried by asymmetric distributions in the nearest neighbors---can never be accounted for by a harmonically restricted potential. Anharmonicity ; Ab initio ; Physics ; Ab initio quantum chemistry methods ; Phonon ; Atomic physics ; Condensed matter physics ; Thermodynamics ; Quantum mechanics ; Molecule Thermal Expansion and Ionic Conductivity ; Metal and Thin Film Mechanics ; Hydrogen Storage and Materials
Authors: A. Granja-DelRío | I. Cabria
Source: International Journal of Hydrogen Energy (article, 2023-11-30)
Field: Chemistry — Inorganic Chemistry

Exploring the hydrogen and methane storage capacities of novel DUT MOFs at room temperature: A Grand Canonical Monte Carlo simulation study USable ; Methane ; Gravimetric analysis ; Hydrogen storage ; Monte Carlo method ; Hydrogen ; Metal-organic framework ; Process engineering ; Chemistry ; Materials science ; Chemical engineering ; Nuclear engineering ; Computer science ; Adsorption ; Physical chemistry ; Engineering ; Organic chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Phase Equilibria and Thermodynamics ; Zeolite Catalysis and Synthesis
Authors: Haotian Chen | Enno Kätelhön | Richard G. Compton
Source: Analytical Chemistry (article, 2023-08-17)
Field: Chemistry — Electrochemistry

Rotating Disk Electrodes beyond the Levich Approximation: Physics-Informed Neural Networks Reveal and Quantify Edge Effects Physics-informed neural networks are used to characterize the mass transport to the rotating disk electrode (RDE), the most widely employed hydrodynamic electrode in electroanalysis. The PINN approach was first quantitatively verified via 1D simulations under the Levich approximation for cyclic voltammetry and chronoamperometry, allowing comparison of the results with finite difference simulations and analytical equations. However, the Levich approximation is only accurate for high Schmidt numbers (<i>Sc</i> > 1000). The PINN approach allowed consideration of smaller <i>Sc</i>, achieving an analytical level of accuracy (error <0.1%) comparable with independent numerical evaluation and confirming that the errors in the Levich equation can be as high as 3% when <i>Sc</i> = 1000 for rapidly diffusing species in aqueous solution. Entirely novel, the PINNs permit the solution of the 2D diffusion equation under cylindrical geometry incorporating radial diffusion and reveal the rotating disk electrode edge effect as a consequence of the nonuniform accessibility of the disc with greater currents flowing near the extremities. The contribution to the total current is quantified as a function of the rotation speed, disk radius, and analyte diffusion coefficient. The success in extending the theory for the rotating disk electrode beyond the Levich equation shows that PINNs can be an easier and more powerful substitute for conventional methods, both analytical and simulation based. Chronoamperometry ; Rotating disk electrode ; Chemistry ; Diffusion ; Electrode ; RADIUS ; Mechanics ; Enhanced Data Rates for GSM Evolution ; Statistical physics ; Cyclic voltammetry ; Physics ; Thermodynamics ; Electrochemistry ; Physical chemistry Electrochemical Analysis and Applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors