jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jason Devers | David I. Pattison | Asger B. Hansen | Jan H. Christensen
Source: Talanta (review, 2024-10-11)
Field: Chemistry — Spectroscopy

Comprehensive two-dimensional gas chromatography as a tool for targeted and non-targeted analysis of contaminants of emerging concern in wastewater Wastewater is a major reservoir for chemical contaminants, both anthropogenic and biogenic. Recent chemical and toxicological analysis reveals the abundance and impact of these compounds, often termed contaminants of emerging concern (CECs). Concurrently, incomplete removal of these compounds in wastewater treatment plants sets a precedent for detailed characterisation and monitoring of such substances. Although liquid chromatography (LC) is frequently used for analysis of CECs in wastewater, gas chromatography (GC) maintains its significance for non-polar to mid-polar analytes. GC offers advantages such as increased separation efficiency, fewer matrix effects, and greater availability and reliability of reference mass spectra compared to LC. Comprehensive two-dimensional gas chromatography (GC × GC) delivers unmatched peak capacity and separational capabilities, critical in the resolution of diverse compound groups present within wastewater. When coupled with high resolution mass spectrometry, it provides a powerful identification tool with spectral databases and both 1st and 2nd dimensional retention indices, and has allowed for the separation, reliable annotation and characterisation of diverse CECs within wastewater in recent years. Herein, on the basis of recent studies from the last fifteen years, we outline cutting-edge methodologies and strategies for wastewater analysis using GC × GC. This includes sample preparation, derivatization of polar analytes, instrumental setup, and data analysis, ultimately providing the reader a framework for future non-targeted analysis of wastewater and other complex environmental matrices. Wastewater ; Chemistry ; Gas chromatography ; Derivatization ; Contamination ; Analyte ; Resolution (logic) ; Chromatography ; Mass spectrometry ; High resolution ; Environmental chemistry ; Sewage treatment ; Gas chromatography–mass spectrometry ; Environmental science ; Environmental engineering Analytical Chemistry and Chromatography ; Pharmaceutical and Antibiotic Environmental Impacts ; Mass Spectrometry Techniques and Applications
Authors: Rong Kong | Jie Huang | Peng Liu | Xin Zhou
Source: Biomedical Optics Express (article, 2024-06-04)
Field: Chemistry — Spectroscopy

Real-time breath gas analysis of methane using a multipass cell-based near-infrared gas sensor We demonstrated a near-infrared exhaled breath sensor for real-time methane measurements by using tunable diode laser absorption spectroscopy (TDLAS), which can enable the noninvasive diagnosis of intestinal tract problems. The core component of the near-infrared TDLAS sensor is a two-mirror-based multipass cell with nine-circle patterns. An optical path length of 23.4 m was achieved in a volume of 233.3 cm<sup>3</sup>, which effectively improved the detection sensitivity and shortened the gas exchange time. The minimum detection limit was 0.37 ppm by applying wavelength modulation spectroscopy, which was 12.4 times greater than that of direct absorption spectroscopy. In addition, combined with wavelength modulation spectroscopy, the two-mirror-based multipass cell enabled sub-second gas exchange time of 0.6 s. Methane breath experiments were conducted with six volunteers, and the real-time measurement results and concentrations at the end of exhalation were analyzed. This study demonstrates that the developed sensor has high sensitivity, high selectivity, and fast response for breath methane measurements and has promising potential for noninvasive, real-time, and point-of-care disease diagnosis in clinical applications. Tunable diode laser absorption spectroscopy ; Spectroscopy ; Methane ; Exhalation ; Optics ; Materials science ; Breath gas analysis ; Absorption (acoustics) ; Absorption spectroscopy ; Path length ; Infrared ; Detection limit ; Wavelength ; Optoelectronics ; Tunable laser ; Chemistry ; Physics ; Medicine Spectroscopy and Laser Applications ; Advanced Chemical Sensor Technologies ; Atmospheric Ozone and Climate
Authors: Lin Deng | Ziqiang Cai | Yongmin Liu
Source: Nano Letters (article, 2024-07-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Functionality Expansion of Guided Mode Radiation via On-Chip Metasurfaces On-chip metasurfaces play a crucial role in bridging the guided mode and free-space light, enabling full control over the wavefront of scattered free-space light in an optimally compact manner. Recently, researchers have introduced various methods and on-chip metasurfaces to engineer the radiation of guided modes, but the total functions that a single metasurface can achieve are still relatively limited. In this work, we propose a novel on-chip metasurface design that can multiplex up to four distinct functions. We can efficiently control the polarization state, phase, angular momentum, and beam profile of the radiated waves by tailoring the geometry of V-shaped nanoantennas integrated on a slab waveguide. We demonstrate several innovative on-chip metasurfaces for switchable focusing/defocusing and for multifunctional generators of orbital angular momentum beams. Our on-chip metasurface design is expected to advance modern integrated photonics, offering applications in optical data storage, optical interconnection, augmented reality, and virtual reality. Wavefront ; Angular momentum ; Photonics ; Optics ; Chip ; Polarization (electrochemistry) ; Beam steering ; Physics ; Optoelectronics ; Computer science ; Beam (structure) ; Telecommunications Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Advanced Antenna and Metasurface Technologies
Authors: Stephanie A. Wankowicz | James S. Fraser
Source: IUCrJ (article, 2024-06-20)
Field: Materials Science — Materials Chemistry

Comprehensive encoding of conformational and compositional protein structural ensembles through the mmCIF data structure In the folded state, biomolecules exchange between multiple conformational states crucial for their function. However, most structural models derived from experiments and computational predictions only encode a single state. To represent biomolecules accurately, we must move towards modeling and predicting structural ensembles. Information about structural ensembles exists within experimental data from X-ray crystallography and cryo-electron microscopy. Although new tools are available to detect conformational and compositional heterogeneity within these ensembles, the legacy PDB data structure does not robustly encapsulate this complexity. We propose modifications to the macromolecular crystallographic information file (mmCIF) to improve the representation and interrelation of conformational and compositional heterogeneity. These modifications will enable the capture of macromolecular ensembles in a human and machine-interpretable way, potentially catalyzing breakthroughs for ensemble-function predictions, analogous to the achievements of AlphaFold with single-structure prediction. Conformational ensembles ; Protein Data Bank (RCSB PDB) ; Computer science ; Biomolecule ; Biomolecular structure ; Representation (politics) ; Function (biology) ; Structural bioinformatics ; Structural biology ; Protein structure ; Data mining ; Biological system ; Chemistry ; Nanotechnology ; Biology ; Materials science Enzyme Structure and Function ; Protein Structure and Dynamics ; RNA and protein synthesis mechanisms
Authors: Sergio Fernández-Trujillo | María Jiménez-Moreno | Nuria Rodríguez Fariñas | Rosa C. Rodríguez Martín-Doimeadios
Source: Analytical and Bioanalytical Chemistry (review, 2024-02-08)
Field: Materials Science — Materials Chemistry

Critical evaluation of the potential of ICP-MS-based systems in toxicological studies of metallic nanoparticles The extensive application of metallic nanoparticles (NPs) in several fields has significantly impacted our daily lives. Nonetheless, uncertainties persist regarding the toxicity and potential risks associated with the vast number of NPs entering the environment and human bodies, so the performance of toxicological studies are highly demanded. While traditional assays focus primarily on the effects, the comprehension of the underlying processes requires innovative analytical approaches that can detect, characterize, and quantify NPs in complex biological matrices. Among the available alternatives to achieve this information, mass spectrometry, and more concretely, inductively coupled plasma mass spectrometry (ICP-MS), has emerged as an appealing option. This work critically reviews the valuable contribution of ICP-MS-based techniques to investigate NP toxicity and their transformations during in vitro and in vivo toxicological assays. Various ICP-MS modalities, such as total elemental analysis, single particle or single-cell modes, and coupling with separation techniques, as well as the potential of laser ablation as a spatially resolved sample introduction approach, are explored and discussed. Moreover, this review addresses limitations, novel trends, and perspectives in the field of nanotoxicology, particularly concerning NP internalization and pathways. These processes encompass cellular uptake and quantification, localization, translocation to other cell compartments, and biological transformations. By leveraging the capabilities of ICP-MS, researchers can gain deeper insights into the behaviour and effects of NPs, which can pave the way for safer and more responsible use of these materials. Nanotechnology ; Nanoparticle ; Medical laboratory ; Inductively coupled plasma mass spectrometry ; Environmental chemistry ; Chemistry ; Biochemical engineering ; Engineering ; Materials science ; Chromatography ; Mass spectrometry ; Medicine ; Pathology Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications ; Graphene and Nanomaterials Applications
Authors: Hao Luo | Jie Luo | Zhi‐Hui Zhang | Chao Wu | Quan Li | Wei Liu | Ru‐Wen Peng | Mu Wang | Enbang Li | Yun Lai
Source: Light Science & Applications (article, 2024-09-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dielectric metamaterials with effective self-duality and full-polarization omnidirectional brewster effect Conventional dielectric solid materials, both natural and artificial, lack electromagnetic self-duality and thus require additional coatings to achieve impedance matching with free space. Here, we present a class of dielectric metamaterials that are effectively self-dual and vacuum-like, thereby exhibiting full-polarization omnidirectional impedance matching as an unusual Brewster effect extended across all incident angles and polarizations. With both birefringence and reflection eliminated regardless of wavefront and polarization, such anisotropic metamaterials could establish the electromagnetic equivalence with "stretched free space" in transformation optics, as substantiated through full-wave simulations and microwave experiments. Our findings open a practical pathway for realizing unprecedented polarization-independence and omnidirectional impedance-matching characteristics in pure dielectric solids. Metamaterial ; Optics ; Dielectric ; Transformation optics ; Polarization (electrochemistry) ; Impedance matching ; Materials science ; Cloaking ; Brewster's angle ; Omnidirectional antenna ; Photonic metamaterial ; Brewster ; Wavefront ; Physics ; Optoelectronics ; Electrical impedance ; Computer science ; Telecommunications ; Antenna (radio) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic Scattering and Analysis
Authors: Ana Luisa Coutinho | Rodrigo Cristofoletti | Fang Wu | Abdullah Al Shoyaib | Jennifer Dressman | James E. Polli
Source: Pharmaceutical Research (article, 2024-05-08)
Field: Chemistry — Spectroscopy

Relative Performance of Volume of Distribution Prediction Methods for Lipophilic Drugs with Uncertainty in LogP Value TCM-New was the most accurate prediction of human VD<sub>ss</sub> across four drugs and three logP sources, followed by Oie-Tozer. TCM-New showed to be the best method for VD<sub>ss</sub> prediction of highly lipophilic drugs, suggesting BPR as a favorable surrogate for drug partitioning in the tissues, and which avoids the use of fup. Distribution (mathematics) ; Volume (thermodynamics) ; Volume of distribution ; Chemistry ; Value (mathematics) ; Pharmacology ; Chromatography ; Mathematics ; Pharmacokinetics ; Statistics ; Medicine ; Thermodynamics Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Computational Drug Discovery Methods
Authors: Jun Li | Wei Liu | Kamalika Mojumdar | Hong Kim | Zhicheng Zhou | Zhenlin Ju | Shwetha V. Kumar | Patrick Kwok‐Shing Ng | Han Chen | Michael A. Davies | Yiling Lu | Rehan Akbani | Gordon B. Mills | Han Liang
Source: Nature Cancer (article, 2024-09-03)
Field: Chemistry — Spectroscopy

A protein expression atlas on tissue samples and cell lines from cancer patients provides insights into tumor heterogeneity and dependencies Biology ; Human Protein Atlas ; Computational biology ; Cancer ; Metastasis ; Exome ; Cancer research ; Phenotype ; Bioinformatics ; Genetics ; Exome sequencing ; Protein expression ; Gene Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Cancer Genomics and Diagnostics
Authors: Conor Smith | Yixiao Chen | Ryan Levy | Yubo Yang | Miguel A. Morales | Shiwei Zhang
Source: Physical Review Letters (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

Unified Variational Approach Description of Ground-State Phases of the Two-Dimensional Electron Gas The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different Ansätze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at r_{s}=37±1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations. Ground state ; Electron ; Physics ; Fermi gas ; Variational method ; Statistical physics ; Quantum mechanics Electronic and Structural Properties of Oxides ; Quantum and electron transport phenomena ; Advanced Chemical Physics Studies
Authors: Donald Bistri | Ignacio Arretche | Jacob J. Lessard | Michael Zakoworotny | Sagar Vyas | Laurence Rongy | Rafael Gómez‐Bombarelli | Jeffrey S. Moore | Philippe H. Geubelle
Source: Journal of the American Chemical Society (article, 2024-07-30)
Field: Chemistry — Organic Chemistry

A Mechanism-Based Reaction–Diffusion Model for Accelerated Discovery of Thermoset Resins Frontally Polymerized by Olefin Metathesis Frontal ring-opening metathesis polymerization (FROMP) involves a self-perpetuating exothermic reaction, which enables the rapid and energy-efficient manufacturing of thermoset polymers and composites. Current state-of-the-art reaction-diffusion FROMP models rely on a phenomenological description of the olefin metathesis kinetics, limiting their ability to model the governing thermo-chemical FROMP processes. Furthermore, the existing models are unable to predict the variations in FROMP kinetics with changes in the resin composition and as a result are of limited utility toward accelerated discovery of new resin formulations. In this work, we formulate a chemically meaningful model grounded in the established mechanism of ring-opening metathesis polymerization (ROMP). Our study aims to validate the hypothesis that the ROMP mechanism, applicable to monomer-initiator solutions below 100 °C, remains valid under the nonideal conditions encountered in FROMP, including ambient to >200 °C temperatures, sharp temperature gradients, and neat monomer environments. Through extensive simulations, we demonstrate that our mechanism-based model accurately predicts the FROMP behavior across various resin compositions, including polymerization front velocities and thermal characteristics (e.g., <i>T</i><sub>max</sub>). Additionally, we introduce a semi-inverse workflow that predicts FROMP behavior from a single experimental data point. Notably, the physiochemical parameters utilized in our model can be obtained through DFT calculations and minimal experiments, highlighting the model's potential for rapid screening of new FROMP chemistries in pursuit of thermoset polymers with superior thermo-chemo-mechanical properties. Chemistry ; Olefin metathesis ; Thermosetting polymer ; Mechanism (biology) ; Olefin fiber ; Ring-opening metathesis polymerisation ; Metathesis ; Diffusion ; Polymerization ; Reaction mechanism ; Polymer chemistry ; Organic chemistry ; Polymer science ; Polymer ; Catalysis ; Thermodynamics Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis ; Carbon dioxide utilization in catalysis
Authors: A. Díaz | J.M. Alegre | I.I. Cuesta | Zhiliang Zhang
Source: International Journal of Mechanical Sciences (article, 2024-03-14)
Field: Materials Science — Metals and Alloys

Explicit implementation of hydrogen transport in metals Hydrogen embrittlement prediction demands a numerical framework coupling a damage model with local hydrogen concentration. The inherent nonlinearity in hydrogen-stress-damage interactions challenges convergence in implicit schemes. To address this limitation, we propose a novel chemical potential-based explicit formulation for simulating hydrogen transport in metals. Our approach exploits a heat transfer analogy, linking mechanical and hydrogen transport via inelastic energy as a heat source. By employing chemical potential rather than lattice concentration, our method eliminates the need for user-defined boundary conditions and hydrostatic stress gradient determination. We integrate a VUMATHT subroutine for diffusion modelling and a VUMAT subroutine for material behaviour, coupling stress and strain rates as a heat source for diffusion. Validating against a classical benchmark, we compare our explicit approach with hydrogen concentration-based methods in ABAQUS Standard and Comsol Multiphysics. Stability conditions are assessed for different mesh sizes and mass scaling densities and the capabilities of our approach are showcased for 3D simulations of notched tensile specimens. Our framework offers a novel and efficient pathway for integrating hydrogen transport with user-defined material behaviour, promising advancements in hydrogen-informed damage models. Hydrogen embrittlement ; Multiphysics ; Hydrogen ; Finite element method ; Materials science ; Boundary value problem ; Computer science ; Coupling (piping) ; Mechanics ; Thermodynamics ; Chemistry ; Physics ; Metallurgy Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties ; Corrosion Behavior and Inhibition
Authors: Anette Brocks Hagen | Bård Nyhus | Michael R. Gerhardt | Catalina H. Musinoi Hagen | Gaute Stenerud | Antonio Alvaro | Philippe Mainçon | Vigdis Olden
Source: International Journal of Hydrogen Energy (article, 2024-08-07)
Field: Materials Science — Metals and Alloys

Experimental determination of equivalent hydrogen gas pressure from electrochemical hydrogen charging Hydrogen ; Electrochemistry ; Materials science ; Hydrogen storage ; Chemistry ; Physical chemistry ; Electrode ; Organic chemistry Hydrogen embrittlement and corrosion behaviors in metals ; Fuel Cells and Related Materials ; Hydrogen Storage and Materials
Authors: D A Nurani | Nabila Anisa | Irena Khatrin | Yasmine | Grandprix T.M. Kadja | Yuni Krisyuningsih Krisnandi
Source: Chemistry (article, 2024-03-14)
Field: Chemistry — Inorganic Chemistry

Breathable Iron-Based MIL-88 Framework as Dye Adsorbent in Aqueous Solution Metal–organic frameworks (MOFs) have been observed to exclusively eliminate dyes confined within their respective pores. In this investigation, the synthesis of a breathable MOF structure, MIL-88B(Fe), was pursued with the objective of circumventing restrictions on pore size to enhance its adsorption capabilities. The synthesis of MIL-88B(Fe) was carried out via the assisted solvothermal method at 373 K using inexpensive yet environmentally benign FeCl3·6H2O, 1,4-benzenedicarboxylic acid, and DMF as a metal precursor, linker, and solvent, respectively. Furthermore, the MOF was subjected to extensive analytical characterisation using XRD, FT-IR spectroscopy, N2 gas sorption, TGA, and SEM. The experimental data showed that the utilisation of MIL-88B(Fe) with a dose level of 5 mg for 180 min at a pH of 9 led to the highest levels of adsorption for both dyes, with 162.82 mg g−1 for methylene blue (MB) and 144.65 mg g−1 for rhodamine B (RhB), as a result of the contrast in the molecular size between each dye. The Langmuir and Freundlich models demonstrated a correlation with isotherms, while the thermodynamic analysis demonstrated that MIL-88B(Fe) exhibits distinct endothermic and breathable properties. The efficacy of MIL-88B(Fe) adsorbent for MB and RhB in aqueous solutions indicated exceptional performance, stability, and noteworthy reusability performance. Adsorption ; Aqueous solution ; Chemical engineering ; Materials science ; Chemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Gas Sensing Nanomaterials and Sensors