jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Grzegorz Szczepaniak | Kriti Kapil | Samuel Adida | Khidong Kim | Ting‐Chih Lin | Görkem Yılmaz | Hironobu Murata | Krzysztof Matyjaszewski
Source: Journal of the American Chemical Society (article, 2024-07-30)
Field: Chemistry — Organic Chemistry

Solid-Phase Synthesis of Well-Defined Multiblock Copolymers by Atom Transfer Radical Polymerization Solid-phase polymer synthesis, historically rooted in peptide synthesis, has evolved into a powerful method for achieving sequence-controlled macromolecules. This study explores solid-phase polymer synthesis by covalently immobilizing growing polymer chains onto a poly(ethylene glycol) (PEG)-based resin, known as ChemMatrix (CM) resin. In contrast to traditional hydrophobic supports, CM resin's amphiphilic properties enable swelling in both polar and nonpolar solvents, simplifying filtration, washing, and drying processes. Combining atom transfer radical polymerization (ATRP) with solid-phase techniques allowed for the grafting of well-defined block copolymers in high yields. This approach is attractive for sequence-controlled polymer synthesis, successfully synthesizing di-, tri-, tetra-, and penta-block copolymers with excellent control over the molecular weight and dispersity. The study also delves into the limitations of achieving high molecular weights due to confinement within resin pores. Moreover, the versatility of the method is demonstrated through its applicability to various monomers in organic and aqueous media. This straightforward approach offers a rapid route to developing tailored block copolymers with unique structures and functionalities. Chemistry ; Atom-transfer radical-polymerization ; Copolymer ; Polymerization ; Polymer chemistry ; Reversible addition−fragmentation chain-transfer polymerization ; Living free-radical polymerization ; Chain transfer ; Radical polymerization ; Atom (system on chip) ; Phase (matter) ; Photochemistry ; Organic chemistry ; Polymer Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Synthetic Organic Chemistry Methods
Authors: Maxwell C. Venetos | Masha Elkin | Connor P. Delaney | John F. Hartwig | Kristin A. Persson
Source: Journal of Chemical Information and Modeling (article, 2024-04-04)
Field: Chemistry — Spectroscopy

Deconvolution and Analysis of the <sup>1</sup> H NMR Spectra of Crude Reaction Mixtures Nuclear magnetic resonance (NMR) spectroscopy is an important analytical technique in synthetic organic chemistry, but its integration into high-throughput experimentation workflows has been limited by the necessity of manually analyzing the NMR spectra of new chemical entities. Current efforts to automate the analysis of NMR spectra rely on comparisons to databases of reported spectra for known compounds and, therefore, are incompatible with the exploration of new chemical space. By reframing the NMR spectrum of a reaction mixture as a joint probability distribution, we have used Hamiltonian Monte Carlo Markov Chain and density functional theory to fit the predicted NMR spectra to those of crude reaction mixtures. This approach enables the deconvolution and analysis of the spectra of mixtures of compounds without relying on reported spectra. The utility of our approach to analyze crude reaction mixtures is demonstrated with the experimental spectra of reactions that generate a mixture of isomers, such as Wittig olefination and C-H functionalization reactions. The correct identification of compounds in a reaction mixture and their relative concentrations is achieved with a mean absolute error as low as 1%. NMR spectra database ; Chemistry ; Spectral line ; Deconvolution ; Nuclear magnetic resonance spectroscopy ; Chemical shift ; Analytical Chemistry (journal) ; Physical chemistry ; Organic chemistry ; Computer science ; Algorithm ; Physics Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography ; Machine Learning in Materials Science
Authors: Agnieszka Sidorowicz | Giacomo Fais | Francesco Desogus | Francesco Loy | Roberta Licheri | Nicola Lai | Giacomo Cao | Alessandro Concas
Source: Sustainability (article, 2024-10-10)
Field: Chemistry — Organic Chemistry

Eco-Friendly Photocatalytic Treatment of Dyes with Ag Nanoparticles Obtained through Sustainable Process Involving Spirulina platensis The development of efficient photocatalysts is crucial in addressing water pollution concerns, specifically in the removal of organic dyes from wastewater. In this context, the use of silver nanoparticles (Ag NPs) might represent a method to achieve high dye degradation efficiencies. On the other hand, the classical Ag NP production process involves several reactants and operating conditions, which make it poorly sustainable. In the present work, Ag NPs were synthesized according to a new sustainable process involving the use of natural extracts of Spirulina platensis and milder operating conditions. The material was also calcined to determine the influence of organic content on the properties of Ag NPs. The X-ray diffraction (XRD) analysis displayed the AgCl and Ag phases with a crystalline size of 11.79 nm before calcination. After calcination, only the Ag phase was present with an increased crystalline size of 24.60 nm. Fourier Transform Infrared Spectroscopy (FTIR) confirmed the capping role of the metabolites from the extract. Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) revealed the spherical or quasi-spherical morphologies with agglomeration due to the calcination. Energy-dispersive X-ray spectroscopy (EDX) and Thermogravimetric (TGA) analyses further confirmed the involvement of metabolites in the synthesis of Ag NPs. The optical changes in the products were observed in a UV-Vis analysis. The Ag NPs were tested for their photocatalytic activity against the laboratory dye brilliant blue r in visible light in various conditions. The highest degradation efficiency of 81.9%, with a kapp value of 0.00595 min−1, was observed in alkaline medium after 90 min of light irradiation. Spirulina (dietary supplement) ; Environmentally friendly ; Photocatalysis ; Nanoparticle ; Process (computing) ; Chemical engineering ; Materials science ; Environmental science ; Waste management ; Chemistry ; Environmental chemistry ; Pulp and paper industry ; Nanotechnology ; Computer science ; Engineering ; Catalysis ; Organic chemistry Nanomaterials for catalytic reactions
Authors: Konstantinos P. Zois | Demeter Tzeli
Source: Atoms (article, 2024-12-11)
Field: Chemistry — Organic Chemistry

A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an efficient and often reliable approach to calculate ground state properties such as electron density, total energy and molecular structure. However, fundamental issues are not rare. Of course, no one can really question the bold impact of DFT on modern chemical science. It is not only the way research is conducted that has been influenced by DFT, but also textbooks, datasets and our chemical intuition as well. In this review, issues pertaining to DFT are discussed, and it is pointed out that without a clear understanding of why we use calculations, an effective combination of experiment and theory will never be accomplished. Using low-level theoretical frameworks surely does not shed light on profound problems. To excel in our scientific field and make good use of our tools, we must very carefully decide which methodologies we are to employ. Strengths and weaknesses ; Density functional theory ; Statistical physics ; Physics ; Theoretical physics ; Chemistry ; Epistemology ; Computational chemistry ; Philosophy Free Radicals and Antioxidants ; Chemistry and Chemical Engineering ; History and advancements in chemistry
Authors: Zhiyao Wang | Minggao Liu | Yundi Zhao | Yating Chen | Beenish Noureen | Liping Du | Chunsheng Wu
Source: Chemosensors (article, 2024-11-13)
Field: Materials Science — Polymers and Plastics

Functional Organic Electrochemical Transistor-Based Biosensors for Biomedical Applications Organic electrochemical transistors (OECTs), as an emerging device for the development of novel biosensors, have attracted more and more attention in recent years, demonstrating their promising prospects and commercial potential. Functional OECTs have been widely applied in the field of biosensors due to their decisive advantages, such as high transconductance, easy functionalization, and high integration capability. Therefore, this review aims to provide a comprehensive summary of the most recent advances in the application of functional OECT-based biosensors in biomedicine, especially focusing on those biosensors for the detection of physiological and biochemical parameters that are critical for the health of human beings. First, the main components and basic working principles of OECTs will be briefly introduced. In the following, the strategies and key technologies for the preparation of functional OECT-based biosensors will be outlined and discussed with regard to the applications of the detection of various targets, including metabolites, ions, neurotransmitters, electrophysiological parameters, and immunological molecules. Finally, the current main issues and future development trends of functional OECT-based biosensors will be proposed and discussed. The breakthrough in functional OECT-based biosensors is believed to enable such devices to achieve higher performance, and thus, this technology could provide new insight into the future field of medical and life sciences. Biosensor ; Transistor ; Nanotechnology ; Materials science ; Computer science ; Engineering ; Electrical engineering ; Voltage Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Abhinay Thakur | Ashish Kumar | Omar Dagdag | Hansang Kim | Авни Бериша | Deepak Sharma | Hari Om
Source: Frontiers in Chemistry (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches The deterioration of mild steel in an acidic environment poses a significant challenge in various industries. The emergence of effective corrosion inhibitors has drawn attention to studies aimed at reducing the harmful consequences of corrosion. In this study, the corrosion inhibition efficiency of Prinivil in a 1M HCl solution through various electrochemical and gravimetric techniques has been investigated for the first time. The results demonstrated that the inhibition efficiency of Prinivil expanded from 61.37% at 50 ppm to 97.35% at 500 ppm concentration at 298 K. With a regression coefficient ( R 2 ) of 0.987, K ads value of 0.935 and E a value of 43.024 kJ/mol at 500 ppm concentration of inhibitor, a strong affinity of Prinivil for adsorption onto the metal surface has been significantly found. Scanning electron microscopy (SEM) and contact angle measurement analyses further support the inhibitory behavior of Prinivil, demonstrating the production of a defensive layer on the surface of mild steel. Additionally, molecular dynamics (MD) and Monte Carlo simulations were employed to investigate the stability and interactions between Prinivil and the metallic surface (Fe (1 1 0)) at the atomic level. The computed results reveal strong adsorption of Prinivil upon the steel surface, confirming its viability as a corrosion inhibitor. Density functional theory ; Molecular dynamics ; Corrosion ; Computational chemistry ; Materials science ; Chemistry ; Chemical engineering ; Metallurgy ; Engineering Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Di Zheng | Muhammad Fayyaz Kashif | Linda Piscopo | Liam Collard | Cristian Ciracì | Massimo De Vittorio | Ferruccio Pisanello
Source: ACS Photonics (article, 2024-08-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable Nanoislands Decorated Tapered Optical Fibers Reveal Concurrent Contributions in Through-Fiber SERS Detection Creating plasmonic nanoparticles on a tapered optical fiber (TF) tip enables a remote surface-enhanced Raman scattering (SERS) sensing probe, ideal for challenging sampling scenarios like biological tissues, site-specific cells, on-site environmental monitoring, and deep brain structures. However, nanoparticle patterns fabricated from current bottom-up methods are mostly random, making geometry control difficult. Uneven statistical distribution, clustering, and multilayer deposition introduce uncertainty in correlating device performance with morphology. Ultimately, this limits the design of the best-performance remote SERS sensing probe. Here we employ a tunable solid-state dewetting method to create densely packed monolayer Au nanoislands with varied geometric parameters in direct contact with the silica TF surface. These patterns exhibit analyzable nanoparticle sizes, densities, and uniform distribution across the entire taper surface, enabling a systematic investigation of particle size, density, and analyte effects on the SERS performance of the through-fiber detection system. The study is focused on the SERS response of a widely employed benchmark molecule, rhodamine 6G (R6G), and serotonin, a highly relevant neurotransmitter for the neuroscience field. The numerical simulations and limit of detection (LOD) experiments on R6G show that the increase of the total near-field enhancement volume promotes the SERS sensitivity of the probe. However, we observed a different behavior for serotonin linked to its interaction with the nanoparticle's surface. The obtained LOD is as low as 10<sup>-7</sup> M, a value not achieved so far in a through-fiber detection scheme. Therefore, our work offers a strategy to design nanoparticle-based remote SERS sensing probes and provides new clues to discover and understand intricate plasmonic-driven chemical reactions. Materials science ; Optical fiber ; Optoelectronics ; Fiber ; Photonic-crystal fiber ; Nanotechnology ; Optics ; Composite material ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Nonlinear Optical Materials Studies
Authors: Zhong Zheng | Qian Yang | Shuyi Song | Yifan Pan | Huan Xue | Jing Li
Source: Polymers (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Anti-Oxidized Self-Assembly of Multilayered F-Mene/MXene/TPU Composite with Improved Environmental Stability and Pressure Sensing Performances MXenes, as emerging 2D sensing materials for next-generation electronics, have attracted tremendous attention owing to their extraordinary electrical conductivity, mechanical strength, and flexibility. However, challenges remain due to the weak stability in the oxygen environment and nonnegligible aggregation of layered MXenes, which severely affect the durability and sensing performances of the corresponding MXene-based pressure sensors, respectively. Here, in this work, we propose an easy-to-fabricate self-assembly strategy to prepare multilayered MXene composite films, where the first layer MXene is hydrogen-bond self-assembled on the electrospun thermoplastic urethane (TPU) fibers surface and the anti-oxidized functionalized-MXene (f-MXene) is subsequently adhered on the MXene layer by spontaneous electrostatic attraction. Remarkably, the f-MXene surface is functionalized with silanization reagents to form a hydrophobic protective layer, thus preventing the oxidation of the MXene-based pressure sensor during service. Simultaneously, the electrostatic self-assembled MXene and f-MXene successfully avoid the invalid stacking of MXene, leading to an improved pressure sensitivity. Moreover, the adopted electrospinning method can facilitate cyclic self-assembly and the formation of a hierarchical micro-nano porous structure of the multilayered f-MXene/MXene/TPU (M-fM<sup>2</sup>T) composite. The gradient pores can generate changes in the conductive pathways within a wide loading range, broadening the pressure detection range of the as-proposed multilayered f-MXene/MXene/TPU piezoresistive sensor (M-fM<sup>2</sup>TPS). Experimentally, these novel features endow our M-fM<sup>2</sup>TPS with an outstanding maximum sensitivity of 40.31 kPa<sup>-1</sup> and an extensive sensing range of up to 120 kPa. Additionally, our M-fM<sup>2</sup>TPS exhibits excellent anti-oxidized properties for environmental stability and mechanical reliability for long-term use, which shows only ~0.8% fractional resistance changes after being placed in a natural environment for over 30 days and provides a reproducible loading-unloading pressure measurement for more than 1000 cycles. As a proof of concept, the M-fM<sup>2</sup>TPS is deployed to monitor human movements and radial artery pulse. Our anti-oxidized self-assembly strategy of multilayered MXene is expected to guide the future investigation of MXene-based advanced sensors with commercial values. MXenes ; Materials science ; Composite number ; Nanofiber ; Surface modification ; Pressure sensor ; Nanotechnology ; Monolayer ; Layer (electronics) ; Composite material ; Chemical engineering MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Advanced Memory and Neural Computing
Authors: Jyotsna Dei | Shirsak Mondal | Ayan Biswas | Dhruba Jyoti Sarkar | Soumyadeb Bhattacharyya | Souvik Pal | Subhankar Mukherjee | Subrata Sarkar | Alokesh Ghosh | Vipul Bansal | Rajib Bandhyopadhyay | Basanta Kumar Das | Bijay Kumar Behera
Source: PLoS ONE (article, 2024-01-03)
Field: Chemistry — Electrochemistry

Cr-Detector: A simple chemosensing system for onsite Cr (VI) detection in water Due to the increase in urbanization and industrialization, the load of toxicants in the environment is alarming. The most common toxicants, including heavy metals and metalloids such as hexavalent Chromium, have severe pathophysiological impacts on humans and other aquatic biotas. Therefore, developing a portable rapid detection device for such toxicants in the aquatic environment is necessary. This work portrays the development of a field-portable image analysis device coupled with 3,3',5,5'-tetramethylbenzidine (TMB) as a sensing probe for chromium (VI) detection in the aquatic ecosystem. Sensor parameters, such as reagent concentration, reaction time, etc., were optimized for the sensor development and validation using a commercial UV-Vis spectrophotometer. The chemoreceptor integrated with a uniform illumination imaging system (UIIS) revealed the system's applicability toward Cr(VI) detection. The calibration curve using the R-value of image parameters allows Cr(VI) detection in the linear range of 25 to 600 ppb, which covers the prescribed permissible limit by various regulatory authorities. Furthermore, the adjusted R2 = 0.992 of the linear fit and correlation coefficients of 0.99018 against the spectrophotometric method signifies the suitability of the developed system. This TMB-coupled field-portable sensing system is the first-ever reported image analysis-based technology for detecting a wide range of Cr(VI) in aquatic ecosystems to our knowledge. Detection limit ; Aquatic ecosystem ; Hexavalent chromium ; Chromium ; Environmental science ; Environmental chemistry ; Linear range ; Chemistry ; Chromatography Electrochemical Analysis and Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Sixing Xu | Fan Xia | Zhangshanhao Li | Minghao Xu | Bingmeng Hu | Haizhao Feng | Xiaohong Wang
Source: National Science Review (article, 2024-02-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Wafer-level heterogeneous integration of electrochemical devices and semiconductors for a monolithic chip Micro-scale electrochemical devices, despite their wide applications and unique potential to achieve 'More than Moore's law', face significant limitations in constructing functional chips due to their inability to integrate with semiconductors. In this study, we propose an electrochemical gating effect and material work function matching criteria, and thus establish the first heterogeneous integration theory for electrochemical devices and semiconductors. Accordingly, we create a novel 3D integration architecture and CMOS-compatible fabrication methodology, including optimizing individual devices, electron/ionic isolation, interconnection, and encapsulation. As a demonstration, we integrate electrochemical micro supercapacitors with a P-N junction diode rectifier bridge circuit and successfully obtain the first monolithic rectifier-filter chip, which shows a revolutionary volume reduction of 98% compared to non-integrateable commercial products. The chip can provide a stable output with a tiny ripple factor of 0.23% in typical conditions, surpassing the requirements of most applications by more than one order of magnitude. More importantly, all the processes are suitable for mass production in standard foundries, allowing ubiquitous applications of electrochemistry in integrated electronics. Wafer ; Semiconductor ; Materials science ; Chip ; Optoelectronics ; Electrochemistry ; Nanotechnology ; Engineering physics ; Physics ; Electrical engineering ; Engineering ; Electrode ; Quantum mechanics Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Semiconductor materials and interfaces
Authors: Vasileios Fotopoulos | Corey S. O’Hern | Mark D. Shattuck | Alexander L. Shluger
Source: ACS Omega (article, 2024-02-19)
Field: Materials Science — Materials Chemistry

Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu–Ti Alloys The mechanical properties of CuTi alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms are added to the alloy is still missing. In this work, we address this question using density functional theory (DFT) and molecular dynamics (MD) simulations with the modified embedded atom method (MEAM) interatomic potentials. First, we performed calculations of the uniaxial tension deformations of small bicrystalline Cu cells using DFT static simulations. We then carried out uniaxial tension deformations on much larger bicrystalline and polycrystalline Cu cells by using MEAM MD simulations. In bicrystalline Cu, the inclusion of Ti increases the grain boundary separation energy and the maximum tensile stress. The DFT calculations demonstrate that the increase in the tensile stress can be attributed to an increase in the local charge density arising from Ti. MEAM simulations in larger bicrystalline systems have shown that increasing the Ti concentration decreases the density of the stacking faults. This observation is enhanced in polycrystalline Cu, where the addition of Ti atoms, even at concentrations as low as 1.5 atomic (at.) %, increases the yield strength and elastic modulus of the material compared to pure Cu. Under uniaxial tensile loading, the addition of small amounts of Ti hinders the formation of partial Shockley dislocations in the grain boundaries of Cu, leading to a reduced level of local deformation. These results shed light on the role of Ti in determining the mechanical properties of polycrystalline Cu and enable the engineering of grain boundaries and the inclusion of Ti to improve degradation resistance. Materials science ; Crystallite ; Ultimate tensile strength ; Grain boundary ; Density functional theory ; Molecular dynamics ; Alloy ; Deformation (meteorology) ; Atom (system on chip) ; Composite material ; Metallurgy ; Computational chemistry ; Microstructure ; Chemistry Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties