jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Doaa Sayed Nady | Sally A. Abdel-Halim | Mohamed‐Elamir F. Hegazy | Mohamed A. El-Desouky | Demiana H. Hanna
Source: Biomass Conversion and Biorefinery (article, 2024-11-22)
Field: Materials Science — Materials Chemistry

Use of Carica papaya waste as bio-adsorbent for sewage wastewater treatment Abstract A large amount of wastewater is generated, with the rapid increase in the human population, industrialization, and agricultural development, that leads to a decrease in freshwater amount at an alarming rate. Hence, the current research aims to investigate the effect of the mark of natural bio-sorbent on the improvement of the physicochemical properties of sewage wastewater. The obtained powder was characterized by a Fourier transmission infrared spectrophotometer (FTIR), field emission scanning electron microscopy (SEM), dynamic light scattering (DLS), X-ray diffractometer (XRD), X-ray fluorescence (XRF), Brunauer–Emmett–Teller (BET), and zeta potential. The batch adsorption process was carried out to study the effect of adsorbent dose (0.25–1.5 g/mL) and contact time (0–180 min) at a constant temperature of 23 ± 2 °C and a stirring speed of 150 rpm. After treatment with the obtained powder, the physicochemical properties of wastewater were significantly improved, and 77, 79.2, 95, 37.4, 50, and 38.1% reductions of COD, BOD, TSS, TDS, TN, and TP were reached, respectively, at an adsorbent dose of 0.5 g/500 mL and contact time of 180 min. The adsorption equilibrium data were examined, and the adsorption data was well represented by the Langmuir isotherm model, and the most appropriate kinetic model was pseudo-second order. The current research proves that Carica papaya seeds are considered a potential recyclable adsorbent to improve the physicochemical properties of wastewater. Adsorption ; Wastewater ; Langmuir adsorption model ; Chemistry ; Nuclear chemistry ; Zeta potential ; Fourier transform infrared spectroscopy ; Pulp and paper industry ; Materials science ; Chemical engineering ; Environmental engineering ; Environmental science ; Organic chemistry ; Nanotechnology ; Nanoparticle Nanoparticles: synthesis and applications ; Herbal Medicine and Trade Cooperation
Authors: Zhongzhong Luo | Zhihao Yu | Xiangqian Lu | Wei Niu | Yu Yao | Fuguo Tian | Chee Leong Tan | Huabin Sun | Li Gao | Wei Qin | Yong Xu | Qiang Zhao | Xiang‐Xiang Song
Source: Nano Letters (article, 2024-05-10)
Field: Materials Science — Materials Chemistry

Van der Waals Magnetic Electrode Transfer for Two-Dimensional Spintronic Devices Two-dimensional (2D) materials are promising candidates for spintronic applications. Maintaining their atomically smooth interfaces during integration of ferromagnetic (FM) electrodes is crucial since conventional metal deposition tends to induce defects at the interfaces. Meanwhile, the difficulties in picking up FM metals with strong adhesion and in achieving conductance match between FM electrodes and spin transport channels make it challenging to fabricate high-quality 2D spintronic devices using metal transfer techniques. Here, we report a solvent-free magnetic electrode transfer technique that employs a graphene layer to assist in the transfer of FM metals. It also serves as part of the FM electrode after transfer for optimizing spin injection, which enables the realization of spin valves with excellent performance based on various 2D materials. In addition to two-terminal devices, we demonstrate that the technique is applicable for four-terminal spin valves with nonlocal geometry. Our results provide a promising future of realizing 2D spintronic applications using the developed magnetic electrode transfer technique. Spintronics ; Materials science ; Electrode ; Ferromagnetism ; Graphene ; van der Waals force ; Nanotechnology ; Optoelectronics ; Spin valve ; Magnetic field ; Condensed matter physics ; Magnetoresistance ; Chemistry ; Physics 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; Graphene research and applications
Authors: Nilüfer Durmaz Hilmioğlu | Esra Yumat
Source: Water Air & Soil Pollution (article, 2024-04-29)
Field: Chemistry — Inorganic Chemistry

Removal of Humic Acid from Water by Adsorption Using Chitosan and Metal Organic Framework ZIF 8 Loaded Chitosan Adsorbents Abstract Water is the most necessary need for life on the earth. There are a lot of organic pollutants in water. One of the organic pollutants is natural organic substances. Humic acid, a natural organic substance, turns into very harmful substances along with other pollutants. In this study, the humic acid removal from aqueous solution by adsorption using chitosan and chitosan/ZIF 8 composite spheres was examined. Chitosan spheres cross-linked with epichlorohydrin (ECH) and composite spheres consisting of metal organic framework ZIF8 and chitosan were prepared as adsorbents. Equilibrium, kinetic, and thermodynamic studies were investigated for humic acid adsorption by pristine chitosan-ECH and composite chitosan/ZIF 8 adsorbents. Chemical adsorption was found to be compatible with the Freundlich isotherm model and the pseudo-first-order kinetic model for pure chitosan adsorbents. Studies were carried out using chitosan/ZIF8 composite adsorbent, and the most suitable models for chemical adsorption were determined as Langmuir isotherm and pseudo-second order kinetic model. The response surface method was applied with the design expert program to determine the optimum experimental conditions. The adsorption tests were carried out using chitosan-ECH, ZIF 8 and chitosan/ZIF 8 adsorbents for specified optimum conditions, and the humic acid removal was determined as 95.1%, 98.3%, and 97.3%, respectively. In addition, desorption was performed using chitosan-ECH and chitosan/ZIF 8 spheres, and the desorption efficiency was found to be 20.9% and 82.5%, respectively. It has been observed that the developed adsorbents have potential in removing humic acid from water. Chitosan ; Adsorption ; Humic acid ; Chemistry ; Metal-organic framework ; Metal ; Chemical engineering ; Nuclear chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Characterization ; Adsorption and biosorption for pollutant removal
Authors: Andrew R. McCluskey | Samuel W. Coles | Benjamin J. Morgan
Source: Journal of Chemical Theory and Computation (article, 2024-12-30)
Field: Chemistry — Spectroscopy

Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation Self-diffusion coefficients, <i>D</i>*, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean squared displacements (MSDs) of mobile species. MSDs derived from simulations exhibit statistical noise that causes uncertainty in the resulting estimate of <i>D</i>*. An optimal scheme for estimating <i>D</i>* minimizes this uncertainty, i.e., it will have high statistical efficiency, and also gives an accurate estimate of the uncertainty itself. We present a scheme for estimating <i>D</i>* from a single simulation trajectory with a high statistical efficiency and accurately estimating the uncertainty in the predicted value. The statistical distribution of MSDs observable from a given simulation is modeled as a multivariate normal distribution using an analytical covariance matrix for an equivalent system of freely diffusing particles, which we parametrize from the available simulation data. We use Bayesian regression to sample the distribution of linear models that are compatible with this multivariate normal distribution to obtain a statistically efficient estimate of <i>D</i>* and an accurate estimate of the associated statistical uncertainty. Covariance matrix ; Covariance ; Multivariate statistics ; Statistical model ; Computer science ; Uncertainty quantification ; Multivariate normal distribution ; Diffusion ; Linear regression ; Applied mathematics ; Algorithm ; Statistics ; Mathematics ; Statistical physics ; Physics Diffusion Coefficients in Liquids ; Material Dynamics and Properties
Authors: Guoping Liu | Lingling Ding | Yuxuan Meng | Ahmad Ali | Guifu Zuo | Xianguang Meng | Kun Chang | Oi Lun Li | Jinhua Ye
Source: Carbon Energy (review, 2024-02-01)
Field: Materials Science — Materials Chemistry

A review on ultra‐small undoped MoS<sub>2</sub> as advanced catalysts for renewable fuel production Abstract Molybdenum disulfide (MoS 2 ) has garnered significant attention in the field of catalysis due to the high density of active sites in its unique two‐dimensional (2D) structure, which could be developed into numerous high‐performance catalysts. The synthesis of ultra‐small MoS 2 particles (&lt;10 nm) is highly desired in various experimental studies. The ultra‐small structure could often lead to a distinct S–Mo coordination state and nonstoichiometric composition in MoS x , minimizing in‐plane active sites of the 2D structure and making it probable to regulate the atomic and electronic structure of its intrinsic active sites on a large extent, especially in MoS x clusters. This article summarizes the recent progress of catalysis over ultra‐small undoped MoS 2 particles for renewable fuel production. Through a systematic review of their synthesis, structural, and spectral characteristics, as well as the relationship between their catalytic performance and inherent defects, we aim to provide insights into catalysis over this matrix that may potentially enable advancement in the development of high‐performance MoS 2 ‐based catalysts for sustainable energy generation in the future. Molybdenum disulfide ; Catalysis ; Renewable energy ; Materials science ; Nanotechnology ; Fuel cells ; Chemical engineering ; Chemistry ; Engineering ; Metallurgy ; Electrical engineering 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Santoshi Rawat | T. Pavithra | C. K. Sunil
Source: Discover Food (article, 2024-11-19)
Field: Materials Science — Biomaterials

Citrus byproduct valorization: pectin extraction, characterization, and research advances in biomaterial derivation for applications in active film packaging Biopolymers which are biocompatible, biodegradable, and non-toxic, have found noble applications in food packaging films in response to environmental distress and the increased demand for food safety. Pectin, a biomass-based on polysaccharides, is a promising substrate for creating polymeric films. This versatile polymer can originate from various sources like apples, citrus fruits, and more. However, citrus waste emerges as an excellent option for pectin extraction, utilizing a green extraction method, given that citrus generates substantial waste in peel, pomace, and seeds. The environmental, health, and economic concerns associated with citrus waste underscore its potential as a valuable resource. Due to its benefits in terms of film-forming ability, affordability, bioactivity, and compatibility with other polymers that have a unique ability to block oxygen, all of which contribute to extending the shelf life of goods. Adding active agents to packaging films aims to increase the shelf life, maintain the food's sensory quality, and ensure that it is safe and free of contaminants. Natural bio-active chemicals that are embedded into films to avoid microbial deterioration are thought to be promising. These agents can be antimicrobial or secondary metabolites produced by plants and fungi. Active packaging films containing natural additives, including free fatty acids, phenolic compounds, nanoparticles, and essential oils—all of which inhibit or delay the growth of common foodborne pathogens—have extensively used pectin. The functionalization above of pectin films with bioactive substances improved the film's resistance to microbes while simultaneously changing its mechanical strength and barrier qualities. This review thoroughly summarizes using citrus fruit processing waste for pectin extraction, aiming to develop biodegradable packaging films applicable to the food industry. Such initiatives address environmental concerns and foster sustainable food packaging practices. Biomaterial ; Pectin ; Characterization (materials science) ; Extraction (chemistry) ; Polymer science ; Materials science ; Chemistry ; Biochemical engineering ; Engineering ; Nanotechnology ; Process engineering ; Chemical engineering ; Organic chemistry ; Food science Nanocomposite Films for Food Packaging ; Polysaccharides and Plant Cell Walls ; Postharvest Quality and Shelf Life Management
Authors: Mingzhu Yu | Ye Yuan | Zhenjie Li | Thittaya Kunthic | He‐Xiang Wang | Chen Xu | Zheng Xiang
Source: Angewandte Chemie International Edition (article, 2024-04-10)
Field: Chemistry — Organic Chemistry

An Artificial Enzyme for Asymmetric Nitrocyclopropanation of α,β‐Unsaturated Aldehydes—Design and Evolution The introduction of an abiological catalytic group into the binding pocket of a protein host allows for the expansion of enzyme chemistries. Here, we report the generation of an artificial enzyme by genetic encoding of a non-canonical amino acid that contains a secondary amine side chain. The non-canonical amino acid and the binding pocket function synergistically to catalyze the asymmetric nitrocyclopropanation of α,β-unsaturated aldehydes by the iminium activation mechanism. The designer enzyme was evolved to an optimal variant that catalyzes the reaction at high conversions with high diastereo- and enantioselectivity. This work demonstrates the application of genetic code expansion in enzyme design and expands the scope of enzyme-catalyzed abiological reactions. Iminium ; Chemistry ; Enzyme ; Amine gas treating ; Amino acid ; Stereochemistry ; Genetic code ; Catalysis ; Combinatorial chemistry ; Organic chemistry ; Biochemistry Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Synthetic Organic Chemistry Methods
Authors: Manjie He | Yu‐I Hsu | Hiroshi Uyama
Source: Journal of Hazardous Materials (article, 2024-06-05)
Field: Materials Science — Biomaterials

Superior sequence-controlled poly(L-lactide)-based bioplastic with tunable seawater biodegradation Developing superior-performance marine-biodegradable plastics remains a critical challenge in mitigating marine plastic pollution. Commercially available biodegradable polymers, such as poly(L-lactide) (PLA), undergo slow degradation in complex marine environments. This study introduces an innovative bioplastic design that employs a facile ring-opening and coupling reaction to incorporate hydrophilic polyethylene glycol (PEG) into PLA, yielding PEG-PLA copolymers with either sequence-controlled alternating or random structures. These materials exhibit exceptional toughness in both wet and dry states, with an elongation at break of 1446.8% in the wet state. Specifically, PEG<sub>4k</sub>PLA<sub>2k</sub> copolymer biodegraded rapidly in proteinase K enzymatic solutions and had a significant weight loss of 71.5% after 28 d in seawater. The degradation primarily affects the PLA segments within the PEG-PLA copolymer, as evidenced by structural changes confirmed through comprehensive characterization techniques. The seawater biodegradability, in line with the Organization for Economic Cooperation and Development 306 Marine biodegradation test guideline, reached 72.63%, verified by quantitative biochemical oxygen demand analysis, demonstrating rapid chain scission in marine environments. The capacity of PEG-PLA bioplastic to withstand DI water and rapidly biodegrade in seawater makes it a promising candidate for preventing marine plastic pollution. Bioplastic ; Biodegradation ; Biodegradable polymer ; Biodegradable plastic ; Seawater ; Copolymer ; Materials science ; PEG ratio ; Polymer ; Degradation (telecommunications) ; Lactide ; Polyethylene glycol ; Chemical engineering ; Chemistry ; Organic chemistry ; Waste management ; Ecology biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: Haohao Huang | Xinjun Luan | Zhijun Zuo
Source: Angewandte Chemie International Edition (article, 2024-04-13)
Field: Chemistry — Organic Chemistry

Cooperative Photoredox and Cobalt‐Catalyzed Acceptorless Dehydrogenative Functionalization of Cyclopropylamides towards Allylic <i>N,O</i>‐Acyl‐acetal Derivatives We disclose herein a novel photoredox and cobalt co-catalyzed ring-opening/acceptorless dehydrogenative functionalization of mono-donor cyclopropanes. This sustainable and atom-economic approach allows the rapid assembly of a wide range of allylic N,O-acyl-acetal derivatives. The starting materials are readily available and the reaction features mild conditions, broad substrate scope, and excellent functional group compatibility. The optimized conditions accommodate assorted cycloalkylamides and primary, secondary, and tertiary alcohols, with applications in late-stage functionalization of pharmaceutically relevant compounds, stimulating further utility in medicinal chemistry. Moreover, selective nucleophilic substitutions with various carbon nucleophiles were achieved in a one-pot fashion, offering a reliable avenue to access some cyclic and acyclic derivatives. Surface modification ; Allylic rearrangement ; Chemistry ; Acetal ; Cobalt ; Catalysis ; Combinatorial chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Sulfur-Based Synthesis Techniques
Authors: Riffat Amna | Saeed M. Alhassan
Source: ACS Applied Polymer Materials (article, 2024-04-05)
Field: Materials Science — Polymers and Plastics

A Comprehensive Exploration of Polysulfides, From Synthesis Techniques to Diverse Applications and Future Frontiers The present review offers a concise overview of polysulfides, focusing on various techniques for synthesizing polymers with high sulfur content through direct elemental sulfur polymerization. These methodologies encompass condensation, ionic, and free radical polymerizations. Of particular interest is the extensively discussed free radical polymerization type known as inverse vulcanization. The report delves into the diverse applications of polysulfides, spanning areas such as lithium–sulfur batteries, self-healing materials, IR imaging technology, energy storage, controlled fertilizer, antimicrobial agents, oil spill remediation, water-soluble polymers, and separation science, specifically in metal removal from wastewater. Polysulfides showcase distinctive properties, including optical, thermo-responsive, mechanical, and electrochemical attributes. However, it is crucial to acknowledge that this field is not without its challenges. The review briefly explores the current challenges and potential future developments associated with polysulfides. Additionally, it provides a cursory examination of the role of simulations, modeling, and artificial intelligence in advancing the understanding and applications of polysulfides. Nanotechnology ; Polymerization ; Polymer ; Materials science ; Biochemical engineering ; Computer science ; Chemistry ; Organic chemistry ; Engineering Synthesis and properties of polymers ; Conducting polymers and applications ; Flame retardant materials and properties
Authors: Jiwei Min | Xi Rong | Jiaxing Zhang | Rongxin Su | Yuefei Wang | Wei Qi
Source: Journal of Chemical Theory and Computation (article, 2024-01-11)
Field: Materials Science — Biomaterials

Computational Design of Peptide Assemblies With the ongoing development of peptide self-assembling materials, there is growing interest in exploring novel functional peptide sequences. From short peptides to long polypeptides, as the functionality increases, the sequence space is also expanding exponentially. Consequently, attempting to explore all functional sequences comprehensively through experience and experiments alone has become impractical. By utilizing computational methods, especially artificial intelligence enhanced molecular dynamics (MD) simulation and <i>de novo</i> peptide design, there has been a significant expansion in the exploration of sequence space. Through these methods, a variety of supramolecular functional materials, including fibers, two-dimensional arrays, nanocages, <i>etc.</i>, have been designed by meticulously controlling the inter- and intramolecular interactions. In this review, we first provide a brief overview of the current main computational methods and then focus on the computational design methods for various self-assembled peptide materials. Additionally, we introduce some representative protein self-assemblies to offer guidance for the design of self-assembling peptides. Computer science ; Nanocages ; Sequence (biology) ; Peptide ; Sequence space ; Intramolecular force ; Nanotechnology ; Protein design ; Computational biology ; Chemistry ; Protein structure ; Materials science ; Biology ; Mathematics ; Biochemistry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Wen-Jing Ai | Jing Li | Dongsheng Cao | Shao Liu | Yi-Yun Yuan | Yan Li | Gui‐Shan Tan | Kang Xu | Xia Yu | Fenghua Kang | Zhen‐Xing Zou | Wen‐Xuan Wang
Source: Journal of Natural Products (article, 2024-02-15)
Field: Chemistry — Spectroscopy

A Very Deep Graph Convolutional Network for<sup>13</sup>C NMR Chemical Shift Calculations with Density Functional Theory Level Performance for Structure Assignment Nuclear magnetic resonance (NMR) chemical shift calculations are powerful tools for structure elucidation and have been extensively employed in both natural product and synthetic chemistry. However, density functional theory (DFT) NMR chemical shift calculations are usually time-consuming, while fast data-driven methods often lack reliability, making it challenging to apply them to computationally intensive tasks with a high requirement on quality. Herein, we have constructed a 54-layer-deep graph convolutional network for <sup>13</sup>C NMR chemical shift calculations, which achieved high accuracy with low time-cost and performed competitively with DFT NMR chemical shift calculations on structure assignment benchmarks. Our model utilizes a semiempirical method, GFN2-xTB, and is compatible with a broad variety of organic systems, including those composed of hundreds of atoms or elements ranging from H to Rn. We used this model to resolve the controversial J/K ring junction problem of maitotoxin, which is the largest whole molecule assigned by NMR calculations to date. This model has been developed into user-friendly software, providing a useful tool for routine rapid structure validation and assignation as well as a new approach to elucidate the large structures that were previously unsuitable for NMR calculations. Chemical shift ; Density functional theory ; Carbon-13 NMR ; Computational chemistry ; Nuclear magnetic resonance spectroscopy ; Chemistry ; Molecule ; Computer science ; Stereochemistry ; Organic chemistry ; Physical chemistry Molecular spectroscopy and chirality ; Computational Drug Discovery Methods ; Protein Structure and Dynamics