jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ya Chen | Hongyan Li | Haizhi Huang | Biao Zhang | Zihong Ye | Xiaoping Yu | Xuping Shentu
Source: Foods (review, 2023-11-15)
Field: Chemistry — Analytical Chemistry

Recent Advances in Non-Targeted Screening of Compounds in Plastic-Based/Paper-Based Food Contact Materials Ensuring the safety of food contact materials has become a pressing concern in recent times. However, detecting hazardous compounds in such materials can be a complex task, and traditional screening methods may not be sufficient. Non-targeted screening technologies can provide comprehensive information on all detectable compounds, thereby supporting the identification, detection, and risk assessment of food contact materials. Nonetheless, the non-targeted screening of food contact materials remains a challenging issue. This paper presents a detailed review of non-targeted screening technologies relying on high-resolution mass spectrometry for plastic-based and paper-based food contact materials over the past five years. Methods of extracting, separating, concentrating, and enriching compounds, as well as migration experiments related to non-targeted screening, are examined in detail. Furthermore, instruments and devices of high-resolution mass spectrometry used in non-targeted screening technologies for food contact materials are discussed and summarized. The research findings aim to provide a theoretical basis and practical reference for the risk management of food contact materials and the development of relevant regulations and standards. Food contact materials ; Identification (biology) ; Risk analysis (engineering) ; Nanotechnology ; Hazardous waste ; Food safety ; Computer science ; Biochemical engineering ; Data science ; Food packaging ; Engineering ; Business ; Materials science ; Medicine ; Waste management Analytical chemistry methods development ; Effects and risks of endocrine disrupting chemicals ; Advanced Chemical Sensor Technologies
Authors: Emil Egede Frøkjær | Helle Rüsz Hansen | Martin Hansen
Source: Chemosphere (article, 2023-08-07)
Field: Chemistry — Analytical Chemistry

Non-targeted and suspect screening analysis using ion exchange chromatography-Orbitrap tandem mass spectrometry reveals polar and very mobile xenobiotics in Danish drinking water Non-targeted and suspect screening analysis is gaining approval across the scientific and regulatory community to monitor the chemical status in the environment and thus environmental quality. These holistic screening analyses provides the means to perform suspect screening and go beyond to discover previously undescribed chemical pollutants in environmental samples. In a case study, we developed and optimized a high-resolution tandem mass spectrometry platform hyphenated with anion exchange chromatography to screen drinking water samples in Denmark. The optimized non-targeted screening method was able to detect anionic and polar compounds and was successfully applied to drinking water from two drinking water facilities. Following a data analysis pipeline optimization, anionic pesticide residues and other environmental contaminants were detected at confidence identification level 1 such as dimethachlor ESA, mecoprop, and dichlorprop in drinking water. In addition to these three substances, it was possible to detect another 1662 compounds, of which 97 were annotated at confidence identification level 2. More research is urgently needed to health risk prioritize the detected substances and to determine their concentrations. Orbitrap ; Chemistry ; Environmental chemistry ; Chromatography ; Tandem mass spectrometry ; Mass spectrometry ; Pesticide ; Environmental science Analytical chemistry methods development ; Pharmaceutical and Antibiotic Environmental Impacts ; Analytical Chemistry and Chromatography
Authors: Mahesh Chandra Patel | Mohammed Abdalla Ayoub | Mazlin Idress | A. Sircar
Source: Polymers (article, 2023-05-25)
Field: Chemistry — Organic Chemistry

Development of a Novel Surfactant-Based Viscoelastic Fluid System as an Alternative Nonpolymeric Fracturing Fluid and Comparative Analysis with Traditional Guar Gum Gel Fluid Surfactant-based viscoelastic (SBVE) fluids have recently gained interest from many oil industry researchers due to their polymer-like viscoelastic behaviour and ability to mitigate problems of polymeric fluids by replacing them during various operations. This study investigates an alternative SBVE fluid system for hydraulic fracturing with comparable rheological characteristics to conventional polymeric guar gum fluid. In this study, low and high surfactant concentration SBVE fluid and nanofluid systems were synthesized, optimized, and compared. Cetyltrimethylammonium bromide and counterion inorganic sodium nitrate salt, with and without 1 wt% ZnO nano-dispersion additives, were used; these are entangled wormlike micellar solutions of cationic surfactant. The fluids were divided into the categories of type 1, type 2, type 3, and type 4, and were optimized by comparing the rheological characteristics of different concentration fluids in each category at 25 °C. The authors have reported recently that ZnO NPs can improve the rheological characteristics of fluids with a low surfactant concentration of 0.1 M cetyltrimethylammonium bromide by proposing fluids and nanofluids of type 1 and type 2. In addition, conventional polymeric guar gum gel fluid is prepared in this study and analyzed for its rheological characteristics. The rheology of all SBVE fluids and the guar gum fluid was analyzed using a rotational rheometer at varying shear rate conditions from 0.1 to 500 s<sup>-1</sup> under 25 °C, 35 °C, 45 °C, 55 °C, 65 °C, and 75 °C temperature conditions. The comparative analysis section compares the rheology of the optimal SBVE fluids and nanofluids in each category to the rheology of polymeric guar gum fluid for the entire range of shear rates and temperature conditions. The type 3 optimum fluid with high surfactant concentration of 0.2 M cetyltrimethylammonium bromide and 1.2 M sodium nitrate was the best of all the optimum fluids and nanofluids. This fluid shows comparative rheology to guar gum fluid even at elevated shear rate and temperature conditions. The comparison of average viscosity values under a different group of shear rate conditions suggests that the overall optimum SBVE fluid prepared in this study is a potential nonpolymeric viscoelastic fluid candidate for hydraulic fracturing operation that could replace polymeric guar gum fluids. Guar gum ; Rheology ; Pulmonary surfactant ; Viscoelasticity ; Chemical engineering ; Rheometer ; Materials science ; Nanofluid ; Polymer ; Chemistry ; Composite material ; Nanoparticle ; Nanotechnology Surfactants and Colloidal Systems ; Petroleum Processing and Analysis ; Hydraulic Fracturing and Reservoir Analysis
Authors: Moammed A. Ahmed | Ghassan H. Abdul-Majeed | Ali K. Alhuraishawy
Source: Iraqi Journal of Chemical and Petroleum Engineering (article, 2023-03-29)
Field: Chemistry — Analytical Chemistry

Asphaltene Precipitation Investigation Using a Screening Techniques for Crude Oil Sample from the Nahr-Umr Formation/Halfaya Oil Field Many oil and gas processes, including oil recovery, oil transportation, and petroleum processing, are negatively impacted by the precipitation and deposition of asphaltene. Screening methods for determining the stability of asphaltenes in crude oil have been developed due to the high cost of remediating asphaltene deposition in crude oil production and processing. The colloidal instability index, the Asphaltene-resin ratio, the De Boer plot, and the modified colloidal instability index were used to predict the stability of asphaltene in crude oil in this study. The screening approaches were investigated in detail, as done for the experimental results obtained from them. The factors regulating the asphaltene precipitation are different from one well to another, from the high-pressure-temperature reservoir to surface conditions. All these factors must be investigated on a case-by-case basis. Because the Halfaya oil field is still developing its petroleum sector, modelling, and forecasting the phase behavior and asphaltene precipitation is crucial. This work used crude oil bottom hole samples with an API of equal to 27 from a well in the Halfaya oil field/Nahr-Umr formation to create a thermodynamic model using Multiflash software. The data included the compositional analysis, the PVT data, and reservoir conditions. The thermodynamic model of asphaltene phase behavior was proposed using the Cubic-Plus association equation of state. All the screening techniques' results revealed the presence of an asphaltene precipitation issue (asphaltene unstable), which was confirmed by a thermodynamic fluid model. The aim of this paper is to predict the problem of asphaltene precipitation so that future proactive remedial methods can be developed to decrease the time and expense associated with it. Asphaltene ; Precipitation ; Petroleum ; Petroleum engineering ; Oil field ; Crude oil ; Colloid ; Materials science ; Chemistry ; Thermodynamics ; Environmental science ; Geology ; Organic chemistry ; Meteorology Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Álmos Orosz | Miklós H. Bosits | Éva Pusztai | Hajnalka Pataki | Zsófia Szalay | Ádám Demeter | Botond Szilágyi
Source: Chemical Engineering Journal (article, 2023-08-06)
Field: Materials Science — Materials Chemistry

Diastereomer salt crystallization: Comprehensive process modeling and DoE-driven comparison of custom-coded and user-friendly simulators Process modeling is gaining attention in the pharmaceutical industry due to the promise of exploring the design space with less experimentation. However, the associated numerical apparatus can be prohibitive for many, undermining the attainable benefits. This study aims to demonstrate the readiness of modeling by guiding the reader through the essential steps of model development, from experimentation to kinetic model identification and in-silico DoE execution, implemented and executed in a user-friendly but restrictive simulator and a highly technical, custom-coded environment. The crystallization of (S)-pregabalin l-tartrate from a racemic aqueous solution is applied as a surrogate system, involving secondary nucleation, growth, and agglomeration. The distomer may act as an impurity. This process is sufficiently complex to be representative but straightforward enough to be familiar to a broad audience. Despite their differences, both modeling environments resulted in the same kinetic model structure and fitted the measurements well. The models are compared based on the in-silico DoE outcomes rather than the goodness of fit. The analysis revealed that the key conclusions are identical, which validates the utilization of the user-friendly simulator in time-constrained applications. Computer science ; Process (computing) ; User Friendly ; Design of experiments ; Modeling and simulation ; Simulation ; Process engineering ; Engineering ; Programming language ; Mathematics Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography
Authors: Eman A. Mostafa | Mohamed K. El‐Ashrey | Sally Tarek Mahmoud
Source: BMC Chemistry (article, 2023-11-24)
Field: Chemistry — Analytical Chemistry

An innovative combination of Box-Behnken design and ecofriendly approaches for the simultaneous determination of aspirin, clopidogrel, atorvastatin and rosuvastatin in their fixed-dose combination tablets Three-levels Box-Behnken design was used in the experimental design approach for the optimization of chromatographic parameters to achieve the optimum resolution and sharp peak shape within a reasonable run time. A method that is sensitive, reliable, and selective was constructed and validated for the simultaneous measurement of a combination therapy that contains blood-thinning and cholesterol-lowering compounds. The four cited drugs namely, aspirin (ASP), clopidogrel (CLP), atorvastatin (ATV) and rosuvastatin (ROS) were estimated in bulk and in pharmaceutical dosage forms in line with International Council for Harmonization guidelines. The separation was done utilizing Kinetex 2.6 C18 column (100 mm, 4.6 mm, 5 m) and RP-HPLC with diode array detector. The separation of the cited drugs and the degradation product of ASP was achieved with mobile phase composed of acetonitrile: KH<sub>2</sub>PO<sub>4</sub> buffer in a gradient mode with pH 3.2 at room temperature. The four drugs were linear over the concentration range (0.05-50 µg/mL). The technique is feasible to be used in quality control laboratories. To picture the green profile of the developed method, four greenness assessment tools were applied. National environmental methods index (NEMI), analytical eco-scale assessment (ESA), green analytical procedure index (GAPI) and analytical greenness metric (AGREE) are the most widely used metrics. They were employed to evaluate the greenness profile of the proposed method and to perform a detailed greenness comparison between the developed method and some of the reported methods for the determination of the investigated drugs. The developed method was found to be relatively green with 0.54 AGREE score. Atorvastatin ; Rosuvastatin ; Box–Behnken design ; Clopidogrel ; Aspirin ; Fixed-dose combination ; Medicine ; Pharmacology ; Chemistry ; Internal medicine ; Chromatography ; Response surface methodology Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Pharmaceutical Economics and Policy
Authors: Zhongwei Zhang | Yangyu Guo | Marc Bescond | Masahiro Nomura | Sébastian Volz | Jie Chen
Source: Physical review. B./Physical review. B (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Assessing phonon coherence using spectroscopy As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this paper, we derive a theoretical model for the experimental exploration of phonon coherence based on spectroscopy, which is then validated by comparing Brillouin light scattering data and direct molecular dynamic simulations of confined modes in nanostructures. The proposed model highlights that confined modes exhibit a pronounced wavelike behavior characterized by a higher ratio of coherence time to lifetime. The dependence of phonon coherence on system size is also demonstrated from the spectroscopy data. The proposed theory allows for reassessing the data of conventional spectroscopy to yield coherence times, which are essential for the understanding and the estimation of phonon characteristics and heat transport in solids in general. Phonon ; Coherence (philosophical gambling strategy) ; Spectroscopy ; Brillouin Spectroscopy ; Brillouin zone ; Coherence time ; Condensed matter physics ; Scattering ; Physics ; Coherence length ; Coherent spectroscopy ; Thermal ; Materials science ; Brillouin scattering ; Statistical physics ; Optics ; Quantum mechanics ; Raman spectroscopy ; Laser ; Thermodynamics ; Raman scattering ; Coherent anti-Stokes Raman spectroscopy Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Force Microscopy Techniques and Applications
Authors: Colby Caviness | Yitong Chen | Zhangke Yang | Haoyu Wang | Yongren Wu | Zhaoxu Meng
Source: Journal of Applied Mechanics (article, 2023-08-29)
Field: Materials Science — Biomaterials

Improved Ballistic Impact Resistance of Nanofibrillar Cellulose Films With Discontinuous Fibrous Bouligand Architecture Natural protective materials offer unparalleled solutions for impact-resistant material designs that are simultaneously lightweight, strong, and tough. Particularly, the Bouligand structure found in the dactyl club of mantis shrimp and the staggered structure in nacre achieve excellent mechanical strength, toughness, and impact resistance. Previous studies have shown that hybrid designs by combining different bioinspired microstructures can lead to enhanced mechanical strength and energy dissipation. Nevertheless, it remains unknown whether combining Bouligand and staggered structures in nanofibrillar cellulose (NFC) films, forming a discontinuous fibrous Bouligand (DFB) architecture, can achieve enhanced impact resistance against projectile penetration. Additionally, the failure mechanisms under such dynamic loading conditions have been minimally understood. In our study, we systematically investigate the dynamic failure mechanisms and quantify the impact resistance of NFC thin films with DFB architecture by leveraging previously developed coarse-grained models and ballistic impact molecular dynamics simulations. We find that when nanofibrils achieve a critical length and form DFB architecture, the impact resistance of NFC films outperforms the counterpart films with continuous fibrils by comparing their specific ballistic limit velocities and penetration energies. We also find that the underlying mechanisms contributing to this improvement include enhanced fibril sliding, intralayer and interlayer crack bridging, and crack twisting in the thickness direction enabled by the DFB architecture. Our results show that by combining Bouligand and staggered structures in NFC films, their potential for protective applications can be further improved. Our findings can provide practical guidelines for the design of protective films made of nanofibrils. Materials science ; Composite material ; Projectile ; Toughness ; Penetration (warfare) ; Microstructure ; Bridging (networking) ; Ballistic impact ; Nanotechnology ; Computer science Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Planetary Science and Exploration
Authors: Yixuan Zhang | Ruiwen Xie | Teng Long | Damian Günzing | Heiko Wende | Katharina Ollefs | Hongbin Zhang
Source: npj Computational Materials (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization Abstract X-ray absorption spectroscopy (XAS) is a well-established method for in-depth characterization of electronic structure. In practice hundreds of energy-points should be sampled during the measurements, and most of them are redundant. Additionally, it is also tedious to estimate reasonable parameters in the atomic Hamiltonians for mechanistic understanding. We implement an Adversarial Bayesian optimization (ABO) algorithm comprising two coupled BOs to automatically fit the many-body model Hamiltonians and to sample effectively based on active learning (AL). Taking NiO as an example, we find that less than 30 sampling points are sufficient to recover the complete XAS with the corresponding crystal field and charge transfer models, which can be selected based on intuitive hypothesis learning. Further applications on the experimental XAS spectra reveal that less than 80 sampling points give reasonable XAS and reliable atomic model parameters. Our ABO algorithm has a great potential for future applications on automated physics-driven XAS analysis and AL sampling. X-ray absorption spectroscopy ; Bayesian optimization ; Hamiltonian (control theory) ; Sampling (signal processing) ; Absorption spectroscopy ; Spectroscopy ; Computer science ; Chemistry ; Physics ; Mathematical optimization ; Mathematics ; Artificial intelligence ; Quantum mechanics ; Optics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Bashaer Alsharif | Nadhim Kamil Hante | Bruna Govoni | Hugo Verli | Wirginia Kukuła‐Koch | Maria José Santos-Martínez | Fábio Boylan
Source: Frontiers in Pharmacology (article, 2023-10-19)
Field: Chemistry — Analytical Chemistry

Capparis cartilaginea decne (capparaceae): isolation of flavonoids by high-speed countercurrent chromatography and their anti-inflammatory evaluation <b>Introduction:</b> <i>Capparis cartilaginea</i> Decne. (CC) originates from the dry regions of Asia and the Mediterranean basin. In traditional medicine, tea of CC leaves is commonly used to treat inflammatory conditions such as rheumatism, arthritis, and gout. Due to the limited studies on the phytochemistry and biological activity of CC compared to other members of the Capparaceae family, this work aims to: 1) Identify the chemical composition of CC extract and 2) Investigate the potential anti-inflammatory effect of CC extract, tea and the isolated compounds. <b>Methods:</b> To guarantee aim 1, high-speed countercurrent chromatography (HSCC) method; Nuclear Magnetic Resonance (NMR) and High-Performance Liquid Chromatography coupled to Electrospray Ionisation and Quadrupole Time-of-Flight Mass Spectrometry (HPLC-ESIQTOF-MS/MS) were employed for this purpose. To guarantee aim 2, we studied the effect of the isolated flavonoids on matrix metalloproteinases (MMPs) -9 and -2 in murine macrophages. Molecular docking was initially performed to assess the binding affinity of the isolated flavonoids to the active site of MMP-9. <b>Results and discussion:</b> <i>In silico</i> model was a powerful tool to predict the compounds that could strongly bind and inhibit MMPs. CC extract and tea have shown to possess a significant antioxidant and anti-inflammatory effect, which can partially explain their traditional medicinal use. Traditional medicine ; Chemistry ; Anti-inflammatory ; Countercurrent chromatography ; Chromatography ; Naringenin ; High-performance liquid chromatography ; Antioxidant ; Flavonoid ; Biochemistry ; Pharmacology ; Biology ; Medicine Chromatography in Natural Products ; Natural product bioactivities and synthesis ; Phytochemistry and Biological Activities
Authors: Anna Cecília do Nascimento Pereira | Silvia Titotto
Source: Functional Composites and Structures (article, 2023-02-15)
Field: Materials Science — Biomaterials

Bioinspired composites: nature’s guidance for advanced materials future Abstract Biomimetics enables the use of nature as a source of inspiration for the elaboration of high-performance materials. In this scenario, the development of bioinspired composites emerges as a promising proposal, capable of generating technological innovation in numerous areas of engineering, considering the exceptional mechanical performance of materials of this kind. That said, this review article characterizes the design principles and fundamental parameters for bioinspired composites design. In addition, the main challenges to be overcome in the development of bioinspired materials are discussed, with the presentation of some experimental studies that lead to the practical application of such principles. Future applications for this class of materials are also highlighted. Biomimetics ; Biomimetic materials ; Nanotechnology ; Presentation (obstetrics) ; Computer science ; Elaboration ; Class (philosophy) ; Mechanical engineering ; Engineering ; Materials science ; Systems engineering ; Construction engineering ; Artificial intelligence Calcium Carbonate Crystallization and Inhibition ; Surface Modification and Superhydrophobicity ; Advanced Materials and Mechanics