jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hanbing Huang | Zhuomin Zhang | Gongke Li
Source: Biosensors (review, 2022-12-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Review of Magnetic Nanoparticle-Based Surface-Enhanced Raman Scattering Substrates for Bioanalysis: Morphology, Function and Detection Application Surface-enhanced Raman scattering (SERS) is a kind of popular non-destructive and water-free interference analytical technology with fast response, excellent sensitivity and specificity to trace biotargets in biological samples. Recently, many researches have focused on the preparation of various magnetic nanoparticle-based SERS substrates for developing efficient bioanalytical methods, which greatly improved the selectivity and accuracy of the proposed SERS bioassays. There has been a rapid increase in the number of reports about magnetic SERS substrates in the past decade, and the number of related papers and citations have exceeded 500 and 2000, respectively. Moreover, most of the papers published since 2009 have been dedicated to analytical applications. In the paper, the recent advances in magnetic nanoparticle-based SERS substrates for bioanalysis were reviewed in detail based on their various morphologies, such as magnetic core-shell nanoparticles, magnetic core-satellite nanoparticles and non-spherical magnetic nanoparticles and their different functions, such as separation and enrichment, recognition and SERS tags. Moreover, the typical application progress on magnetic nanoparticle-based SERS substrates for bioanalysis of amino acids and protein, DNA and RNA sequences, cancer cells and related tumor biomarkers, etc., was summarized and introduced. Finally, the future trends and prospective for SERS bioanalysis by magnetic nanoparticle-based substrates were proposed based on the systematical study of typical and latest references. It is expected that this review would provide useful information and clues for the researchers with interest in SERS bioanalysis. Bioanalysis ; Nanotechnology ; Magnetic nanoparticles ; Nanoparticle ; Raman scattering ; Materials science ; Chemistry ; Raman spectroscopy ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Rachel E. Fadler | Amar H. Flood
Source: Frontiers in Chemistry (review, 2022-04-07)
Field: Chemistry — Organic Chemistry

Rigidity and Flexibility in Rotaxanes and Their Relatives; On Being Stubborn and Easy-Going Rotaxanes are an emerging class of molecules composed of two building blocks: macrocycles and threads. Rotaxanes, and their pseudorotaxane and polyrotaxane relatives, serve as prototypes for molecular-level switches and machines and as components in materials like elastic polymers and 3D printing inks. The rigidity and flexibility of these molecules is a characteristic feature of their design. However, the mechanical properties of the assembled rotaxane and its components are rarely examined directly, and the translation of these properties from molecules to bulk materials is understudied. In this <i>Review</i>, we consider the mechanical properties of rotaxanes by making use of concepts borrowed from physical organic chemistry. Rigid molecules have fewer accessible conformations with higher energy barriers while flexible molecules have more accessible conformations and lower energy barriers. The macrocycles and threads become rigidified when threaded together as rotaxanes in which the formation of intermolecular interactions and increased steric contacts collectively reduce the conformational space and raise barriers. Conversely, rotational and translational isomerism in rotaxanes adds novel modes of flexibility. We find that rigidification in rotaxanes is almost universal, but novel degrees of flexibility can be introduced. Both have roles to play in the function of rotaxanes. Rotaxane ; Intermolecular force ; Flexibility (engineering) ; Rigidity (electromagnetism) ; Molecular machine ; Steric effects ; Molecule ; Nanotechnology ; Materials science ; Supramolecular chemistry ; Chemical physics ; Chemistry ; Stereochemistry ; Organic chemistry Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Crystallography and molecular interactions
Authors: Weizhong Zou | Alexis Martell Monterroza | Yunxin Yao | S. Cem Millik | Morgan M. Cencer | Nathan Rebello | Haley K. Beech | Melody A. Morris | Tzyy‐Shyang Lin | Cleotilde S. Castano | Julia A. Kalow | Stephen L. Craig | Alshakim Nelson | Jeffrey S. Moore | Bradley D. Olsen
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Extending BigSMILES to non-covalent bonds in supramolecular polymer assemblies As a machine-recognizable representation of polymer connectivity, BigSMILES line notation extends SMILES from deterministic to stochastic structures. The same framework that allows BigSMILES to accommodate stochastic covalent connectivity can be extended to non-covalent bonds, enhancing its value for polymers, supramolecular materials, and colloidal chemistry. Non-covalent bonds are captured through the inclusion of annotations to pseudo atoms serving as complementary binding pairs, minimal key/value pairs to elaborate other relevant attributes, and indexes to specify the pairing among potential donors and acceptors or bond delocalization. Incorporating these annotations into BigSMILES line notation enables the representation of four common classes of non-covalent bonds in polymer science: electrostatic interactions, hydrogen bonding, metal-ligand complexation, and π-π stacking. The principal advantage of non-covalent BigSMILES is the ability to accommodate a broad variety of non-covalent chemistry with a simple user-orientated, semi-flexible annotation formalism. This goal is achieved by encoding a universal but non-exhaustive representation of non-covalent or stochastic bonding patterns through syntax for (de)protonated and delocalized state of bonding as well as nested bonds for correlated bonding and multi-component mixture. By allowing user-defined descriptors in the annotation expression, further applications in data-driven research can be envisioned to represent chemical structures in many other fields, including polymer nanocomposite and surface chemistry. Delocalized electron ; Covalent bond ; Supramolecular chemistry ; Polymer ; Acceptor ; Supramolecular polymers ; Representation (politics) ; Materials science ; Non-covalent interactions ; Chemistry ; Chemical physics ; Polymer chemistry ; Crystallography ; Hydrogen bond ; Molecule ; Organic chemistry ; Physics ; Condensed matter physics ; Crystal structure Mesoporous Materials and Catalysis ; Porphyrin and Phthalocyanine Chemistry ; Polyoxometalates: Synthesis and Applications
Authors: Ingolf Harden | Frank Neese | Giovanni Bistoni
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins <i>via</i> chiral Brønsted acid catalysts We elucidate the stereo-controlling factors of the asymmetric intramolecular hydroalkoxylation of terminal olefins catalyzed by bulky Brønsted acids [<i>Science</i> <b>2018</b>, <i>359</i> (6383), 1501-1505] using high-level electronic structure methods. The catalyst-substrate interaction is described using a dispersion-driven induced-fit model, in which the conformational changes of the catalyst and of the substrate in the transition states are governed to a large extent by London dispersion forces. The distortion energy of the catalyst is dominated by the change in the intramolecular dispersion interactions, while intermolecular catalyst-substrate dispersion interactions are the major stabilizing contribution in the transition state. This model provides a new general framework in which to discuss the stereoselectivity of transformations catalyzed by such confined organocatalysts. Brønsted–Lowry acid–base theory ; Catalysis ; Chemistry ; Organocatalysis ; Organic chemistry ; Enantioselective synthesis Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Axial and Atropisomeric Chirality Synthesis
Authors: Shuai Li | Kyle Snyder | Md Sabbir Akhanda | Richard Martukanitz | M. Mitra | Joseph Poon | Mona Zebarjadi
Source: International Journal of Heat and Mass Transfer (article, 2022-07-01)
Field: Materials Science — Materials Chemistry

Cost-efficient copper-nickel alloy for active cooling applications Materials science ; Copper ; Nickel ; Alloy ; Electrical conductor ; Thermal conductivity ; Metallurgy ; Thermoelectric effect ; Heat sink ; Thermoelectric materials ; Water cooling ; Composite material ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Nanomaterials and Printing Technologies
Authors: Donglai An | Fangyuan Sun | Yupei Bian | Jing Ni | Qi Jie Wang | Xia Yu
Source: Applied Spectroscopy Reviews (article, 2022-12-15)
Field: Chemistry — Spectroscopy

Mid-infrared absorption spectroscopy with enhanced detection performance for biomedical applications Mid-infrared absorption spectroscopy is a powerful tool to measure and analyze composition, concentration and structure of substance molecules. Due to the advantages of noninvasive, label-free and real time, it is widely used to assist analysis and diagnosis in the biomedical field. In order to meet the analysis demand of low concentration clinical samples, the limit of detection (LOD) needs to be continuously enhanced. In this study, typical enhancement technologies for mid-infrared absorption spectroscopy are reviewed, including tunable diode Laser absorption spectroscopy (TDLAS), dual-comb absorption spectroscopy (DAS), cavity enhanced spectroscopy, hollow waveguide absorption spectroscopy (HWGAS), surface enhancement infrared absorption (SEIRA), and photoacoustic spectroscopy (PAS). Particular attention is paid to the application of these enhancement technologies in the biomedical field of breath analysis, body fluid detection, structure and conformational transition of proteins, food and drug quality monitoring. This review provides a comprehensive technology reference of mid-infrared absorption spectroscopy, as well as discussions on its application aspects in biomedical field. Spectroscopy ; Infrared spectroscopy ; Tunable diode laser absorption spectroscopy ; Absorption spectroscopy ; Absorption (acoustics) ; Photoacoustic spectroscopy ; Infrared ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Optoelectronics ; Optics ; Tunable laser ; Chromatography Spectroscopy and Laser Applications ; Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies
Authors: Musen Zhou | Jianzhong Wu
Source: npj Computational Materials (article, 2022-12-15)
Field: Chemistry — Inorganic Chemistry

Inverse design of metal–organic frameworks for C2H4/C2H6 separation Abstract Efficient separation of C 2 H 4 /C 2 H 6 mixtures is of paramount importance in the petrochemical industry. Nanoporous materials, especially metal-organic frameworks (MOFs), may serve the purpose owing to their tailorable structures and pore geometries. In this work, we propose a computational framework for high-throughput screening and inverse design of high-performance MOFs for adsorption and membrane processes. High-throughput screening of the computational-ready, experimental (CoRE 2019) MOF database leads to materials with exceptionally high ethane-selective adsorption selectivity (LUDLAZ: 7.68) and ethene-selective membrane selectivity (EBINUA02: 2167.3). Moreover, the inverse design enables the exploration of broader chemical space and identification of MOF structures with even higher membrane selectivity and permeability. In addition, a relative membrane performance score (rMPS) has been formulated to evaluate the overall membrane performance relative to the Robeson boundary. The computational framework offers guidelines for the design of MOFs and is generically applicable to materials discovery for gas storage and separation. Selectivity ; Nanoporous ; Metal-organic framework ; Membrane ; Adsorption ; Petrochemical ; Inverse ; Materials science ; Nanotechnology ; Chemical engineering ; Process engineering ; Chemistry ; Engineering ; Catalysis ; Organic chemistry ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications
Authors: Abdullah Abdullah | Muhammad Sajjad | Umar Ayaz Khan | Hamid Ullah | Aiyeshah Alhodaib | Mongi Amami | Vineet Tirth | Abid Zaman | Shazia
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF<sub>3</sub> (M = Ti, V, Zr, Nb) <i>via</i> DFT studies In this work, the structural, electronic, magnetic and elastic properties of the xenon-based fluoroperovskites XeMF<sub>3</sub> (M = Ti, V, Zr, Nb) have been studied using density functional theory. The structural study reveals that all the perovskites have stable structures. A half-metallic nature is observed due to the presence of a band gap in only the spin-down channel. The result indicates that the considered compounds are ferromagnetic materials with integer magnetic moments. The elastic parameters were studied to obtain their elastic properties. It is noted that all compounds have an anisotropic nature and show ductility. The optical characteristics show that these compounds are good optical absorbers at high energy. Furthermore, we suggest that these compounds could be good candidates for spintronic and optoelectronic devices. Materials science ; Density functional theory ; Spintronics ; Ferromagnetism ; Magnetic moment ; Condensed matter physics ; Band gap ; Xenon ; Electronic structure ; Anisotropy ; Ductility (Earth science) ; Electronic band structure ; Computational chemistry ; Optoelectronics ; Atomic physics ; Chemistry ; Optics ; Composite material ; Physics Heusler alloys: electronic and magnetic properties ; Perovskite Materials and Applications ; Thermal Expansion and Ionic Conductivity
Authors: Joaquín Atalah | Giannina Espina | Lotsé Blamey | Sebastián A. Muñoz-Ibacache | Jenny M. Blamey
Source: Frontiers in Microbiology (review, 2022-03-21)
Field: Materials Science — Materials Chemistry

Advantages of Using Extremophilic Bacteria for the Biosynthesis of Metallic Nanoparticles and Its Potential for Rare Earth Element Recovery The exceptional potential for application that metallic nanoparticles (MeNPs) have shown, has steadily increased their demand in many different scientific and technological areas, including the biomedical and pharmaceutical industry, bioremediation, chemical synthesis, among others. To face the current challenge for transitioning toward more sustainable and ecological production methods, bacterial biosynthesis of MeNPs, especially from extremophilic microorganisms, emerges as a suitable alternative with intrinsic added benefits like improved stability and biocompatibility. Currently, biogenic nanoparticles of different relevant metals have been successfully achieved using different bacterial strains. However, information about biogenic nanoparticles from rare earth elements (REEs) is very scarce, in spite of their great importance and potential. This mini review discusses the current understanding of metallic nanoparticle biosynthesis by extremophilic bacteria, highlighting the relevance of searching for bacterial species that are able to biosynthesize RRE nanoparticles. Bioremediation ; Nanoparticle ; Biochemical engineering ; Nanotechnology ; Bacteria ; Microorganism ; Chemistry ; Synthetic biology ; Rare earth ; Materials science ; Biology ; Computational biology ; Engineering Nanoparticles: synthesis and applications ; Geochemistry and Elemental Analysis ; Extraction and Separation Processes
Authors: V. Sorkin | Hangbo Zhou | Zhi Gen Yu | Kah‐Wee Ang | Yong‐Wei Zhang
Source: Scientific Reports (article, 2022-10-26)
Field: Materials Science — Materials Chemistry

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 heterojunction: a first-principles study Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS<sub>2</sub> on electronic structures and Schottky barrier heights (SBH) of Au/MoS<sub>2</sub> heterojunction. Three types of point defects in monolayer MoS<sub>2</sub>, that is, S monovacancy, S divacancy and Mo<sub>S</sub> (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS<sub>2</sub> with these defects is universally higher than that for its defect-free counterpart. (2) S divacancy and Mo<sub>S</sub> antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS<sub>2</sub>, which is adjacent to Au substrate, increases the SBH to a larger extent than that in the outer sublayer of MoS<sub>2</sub>. (4) An increase in defect density increases the SBH. These findings indicate a large variation of SBH with the defect type, location, and concentration. We also compare our results with previously experimentally measured SBH for Au/MoS<sub>2</sub> contact and postulate possible reasons for the large differences among existing experimental measurements and between experimental measurements and theoretical predictions. The findings and insights revealed here may provide practical guidelines for modulation and optimization of SBH in Au/MoS<sub>2</sub> and similar heterojunctions via defect engineering. Monolayer ; Heterojunction ; Schottky barrier ; Crystallographic defect ; Materials science ; Substrate (aquarium) ; Density functional theory ; Condensed matter physics ; Chemistry ; Optoelectronics ; Crystallography ; Nanotechnology ; Computational chemistry ; Physics ; Geology 2D Materials and Applications ; Semiconductor materials and interfaces ; MXene and MAX Phase Materials
Authors: Maria Tarapoulouzi | Sofia Agriopoulou | Anastasios Koidis | Charalampos Proestos | Hesham Ali El Enshasy | Theodoros Varzakas
Source: Biomolecules (review, 2022-08-25)
Field: Chemistry — Analytical Chemistry

Recent Advances in Analytical Methods for the Detection of Olive Oil Oxidation Status during Storage along with Chemometrics, Authenticity and Fraud Studies Olive oil is considered to be a food of utmost importance, especially in the Mediterranean countries. The quality of olive oil must remain stable regarding authenticity and storage. This review paper emphasizes the detection of olive oil oxidation status or rancidity, the analytical techniques that are usually used, as well as the application and significance of chemometrics in the research of olive oil. The first part presents the effect of the oxidation of olive oil during storage. Then, lipid stability measurements are described in parallel with instrumentation and different analytical techniques that are used for this particular purpose. The next part presents some research publications that combine chemometrics and the study of lipid changes due to storage published in 2005-2021. Parameters such as exposure to light, air and various temperatures as well as different packaging materials were investigated to test olive oil stability during storage. The benefits of each chemometric method are provided as well as the overall significance of combining analytical techniques and chemometrics. Furthermore, the last part reflects on fraud in olive oil, and the most popular analytical techniques in the authenticity field are stated to highlight the importance of the authenticity of olive oil. Chemometrics ; Olive oil ; Biochemical engineering ; Environmental science ; Process engineering ; Pulp and paper industry ; Computer science ; Chemistry ; Food science ; Machine learning ; Engineering Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Identification and Quantification in Food
Authors: Jaime A. Martins | Rui Guerra | Rosa Pires | M. D. Carlos Antunes | Τhomas Panagopoulos | António Brázio | A.M. Afonso | Leonardo Mendes-Silva | Márcia Rosendo Lucas | Ana M. Cavaco
Source: Computers and Electronics in Agriculture (article, 2022-04-20)
Field: Chemistry — Analytical Chemistry

SpectraNet–53: A deep residual learning architecture for predicting soluble solids content with VIS–NIR spectroscopy This work presents a new deep learning architecture, SpectraNet–53, for quantitative analysis of fruit spectra, optimized for predicting Soluble Solids Content (SSC, in °Brix). The novelty of this approach resides in being an architecture trainable on a very small dataset, while keeping a performance level on-par or above Partial Least Squares (PLS), a time-proven machine learning method in the field of spectroscopy. SpectraNet–53 performance is assessed by determining the SSC of 616 Citrus sinensi L. Osbeck ‘Newhall’ oranges, from two Algarve (Portugal) orchards, spanning two consecutive years, and under different edaphoclimatic conditions. This dataset consists of short-wave near-infrared spectroscopic (SW-NIRS) data, and was acquired with a portable spectrometer, in the visible to near infrared region, on-tree and without temperature equalization. SpectraNet–53 results are compared to a similar state-of-the-art architecture, DeepSpectra, as well as PLS, and thoroughly assessed on 15 internal validation sets (where the training and test data were sampled from the same orchard or year) and on 28 external validation sets (training/test data sampled from different orchards/years). SpectraNet–53 was able to achieve better performance than DeepSpectra and PLS in several metrics, and is especially robust to training overfit. For external validation results, on average, SpectraNet–53 was 3.1% better than PLS on RMSEP (1.16 vs. 1.20 °Brix), 11.6% better in SDR (1.22 vs. 1.10), and 28.0% better in R2 (0.40 vs. 0.31). Overfitting ; Artificial intelligence ; Partial least squares regression ; Near-infrared spectroscopy ; Residual ; Pattern recognition (psychology) ; Computer science ; Mathematics ; Machine learning ; Algorithm ; Artificial neural network ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Date Palm Research Studies