jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Debdas Dhabal | Rajat Kumar | Valeria Molinero
Source: Proceedings of the National Academy of Sciences (article, 2024-05-06)
Field: Materials Science — Materials Chemistry

Liquid–liquid transition and ice crystallization in a machine-learned coarse-grained water model Mounting experimental evidence supports the existence of a liquid-liquid transition (LLT) in high-pressure supercooled water. However, fast crystallization of supercooled water has impeded identification of the LLT line <i>T</i><sub>LL</sub>(<i>p</i>) in experiments. While the most accurate all-atom (AA) water models display a LLT, their computational cost limits investigations of its interplay with ice formation. Coarse-grained (CG) models provide over 100-fold computational efficiency gain over AA models, enabling the study of water crystallization, but have not yet shown to have a LLT. Here, we demonstrate that the CG machine-learned water model Machine-Learned Bond-Order Potential (ML-BOP) has a LLT that ends in a critical point at <i>p</i><sub>c</sub> = 170 ± 10 MPa and <i>T</i><sub>c</sub> = 181 ± 3 K. The <i>T</i><sub>LL</sub>(<i>p</i>) of ML-BOP is almost identical to the one of TIP4P/2005, adding to the similarity in the equation of state of liquid water in both models. Cooling simulations reveal that ice crystallization is fastest at the LLT and its supercritical continuation of maximum heat capacity, supporting a mechanistic relationship between the structural transformation of water to a low-density liquid (LDL) and ice formation. We find no signature of liquid-liquid criticality in the ice crystallization temperatures. ML-BOP replicates the competition between formation of LDL and ice observed in ultrafast experiments of decompression of the high-density liquid (HDL) into the region of stability of LDL. The simulations reveal that crystallization occurs prior to the coarsening of the HDL and LDL domains, obscuring the distinction between the highly metastable first-order LLT and pronounced structural fluctuations along its supercritical continuation. Supercooling ; Crystallization ; Water model ; Thermodynamics ; Liquid water ; Clear ice ; Chemistry ; Materials science ; Crystallography ; Physics ; Molecular dynamics ; Computational chemistry ; Meteorology Material Dynamics and Properties ; Phase Equilibria and Thermodynamics ; Theoretical and Computational Physics
Authors: Axel Henningsson | Mustafacan Kutsal | Jonathan P. Wright | Wolfgang Ludwig | Henning Osholm Sørensen | Stephen A. Hall | Grethe Winther | Henning Friis Poulsen
Source: Scientific Reports (article, 2024-08-30)
Field: Materials Science — Materials Chemistry

Microstructure and stress mapping in 3D at industrially relevant degrees of plastic deformation Abstract Strength, ductility, and failure properties of metals are tailored by plastic deformation routes. Predicting these properties requires modeling of the structural dynamics and stress evolution taking place on several length scales. Progress has been hampered by a lack of representative 3D experimental data at industrially relevant degrees of deformation. We present an X-ray imaging based 3D mapping of an aluminum polycrystal deformed to the ultimate tensile strength (32% elongation). The extensive dataset reveals significant intra-grain stress variations (36 MPa) up to at least half of the inter-grain variations (76 MPa), which are dominated by grain orientation effects. Local intra-grain stress concentrations are candidates for damage nucleation. Such data are important for models of structure-property relations and damage. Microstructure ; Deformation (meteorology) ; Stress (linguistics) ; Materials science ; Computer science ; Composite material Microstructure and mechanical properties ; Metallurgy and Material Forming ; Titanium Alloys Microstructure and Properties
Authors: Ceyda Uğurel | Hamdi Öğüt
Source: Fibers (article, 2024-03-21)
Field: Materials Science — Biomaterials

Optimization of Bacterial Cellulose Production by Komagataeibacter rhaeticus K23 The use of bacterial cellulose (BC), having high purity, a high degree of crystallinity, water-holding capacity, tensile strength and adaptability on a broad scale is limited because of the low yield. In this study, the optimal conditions for bio-cellulose production by Komagataeibacter rhaeticus K23 were investigated. Optimal values for temperature, pH, inoculum concentration and incubation time were determined via Taguchi design. The maximum BC production, 9.1 ± 0.66 g·L−1 (dry weight), was obtained from 32 °C, pH 5.5, 8 log CFU·mL−1 and 14 days of incubation. The inoculum concentration was the most significant factor affecting BC yield. A value of 8 log CFU·mL−1 and 14 days of incubation led to significantly higher levels of BC yield than other concentrations (8.5, 9, 9.5, 10 and 10.5 log CFU·mL−1) (p &lt; 0.002) and days (15, 16, 17, 21 and 28) (p &lt; 0.001). The studied features, namely absorption peaks (Fourier transform infrared spectroscopy), pattern and the crystallinity index (X-ray diffraction analysis) of the BC obtained in this study were all in parallel with the characteristics of cellulose I. The study demonstrates that optimized parameters were effective in producing BC with high water-holding capacity, tensile strength, elongation and Young’s modulus (mechanical tests) by K. rhaeticus K23. Cellulose ; Bacterial cellulose ; Microbiology ; Chemistry ; Production (economics) ; Food science ; Biology ; Biochemistry Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Enzyme Production and Characterization
Authors: Kai Xiao | Jing Wan | Hui Xie | Y. P. Xu | Tian Tian | Wei Zhang | Yingxin Chen | Jinshu Zhang | Lihui Zhou | Sheng Dai | Zihan Xu | Wenzhong Bao | Peng Zhou
Source: Nature Communications (article, 2024-11-12)
Field: Materials Science — Materials Chemistry

High performance Si-MoS2 heterogeneous embedded DRAM Embedded Dynamic RAM (eDRAM) has become a key solution for large-capacity cache in high-performance processors. A heterogeneous two transistor capacitorless eDRAM (2T-eDRAM) that combines silicon and molybdenum disulfide (MoS<sub>2</sub>) is reported to address the short retention issue in conventional gain cell (GC) eDRAMs meanwhile eliminate the pillar capacitor in one transistor and one capacitor (1T1C) eDRAMs. The MoS<sub>2</sub> write transistor with low OFF current (I<sub>OFF</sub>) enables long data retention, while the Si read transistor offers high drive current and logic compatibility. This combination enhances data retention by 1000 times and sense margin by 100 times respectively compared to full Si and MoS<sub>2</sub> counterparts. A three-dimensional (3D) design stacking MoS<sub>2</sub> on Si is demonstrated with back-end-of-line (BEOL) process to double integration density. With 6000 s data retention, 35 μA/μm sense margin, 5 ns access speeds, 3D integration and CMOS logic compatibility, this Si-MoS<sub>2</sub> eDRAM marks a significant advancement in memory technology. Dram ; Computer science ; Embedded system ; Computer hardware 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing
Authors: Cameron N. Naylor | Gabe Nagy
Source: Mass Spectrometry Reviews (review, 2024-08-01)
Field: Chemistry — Spectroscopy

Recent advances in high‐resolution traveling wave‐based ion mobility separations coupled to mass spectrometry Recently, ion mobility spectrometry-mass spectrometry (IMS-MS) has become more readily incorporated into various omics-based workflows. These growing applications are due to developments in instrumentation within the last decade that have enabled higher-resolution ion mobility separations. Two such platforms are the cyclic (cIMS) and structures for lossless ion manipulations (SLIM), both of which use traveling wave ion mobility spectrometry (TWIMS). High-resolution separations achieved with these techniques stem from the drastically increased pathlengths, on the order of 10 s of meters to >1 km, in both cIMS-MS and SLIM IMS-MS, respectively. Herein, we highlight recent developments and advances, for the period 2019-2023, in high-resolution traveling wave-based IMS-MS through instrumentation, calibration strategies, hyphenated techniques, and applications. Specifically, we will discuss applications including CCS calculations in multipass IMS-MS separations, coupling of IMS-MS with chromatography, imaging, and cryogenic infrared spectroscopy, and isomeric separations of glycans, lipids, and other small metabolites. Ion-mobility spectrometry ; Chemistry ; Mass spectrometry ; Instrumentation (computer programming) ; High resolution ; Resolution (logic) ; Ion-mobility spectrometry–mass spectrometry ; Analytical Chemistry (journal) ; Chromatography ; Tandem mass spectrometry ; Selected reaction monitoring ; Remote sensing ; Computer science Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Sofie Dierickx | Siska Genbrugge | Hans Beeckman | Wannes Hubau | Pierre Kibleur | Jan Van den Bulcke
Source: Plant Methods (article, 2024-06-24)
Field: Chemistry — Organic Chemistry

Non-destructive wood identification using X-ray µCT scanning: which resolution do we need? The results show the potential of X-ray µCT for non-destructive wood identification. Each of the four studied resolutions proved to contain information on the anatomical features and has the potential to lead to an identification. The dataset of 17 scanned species is made available online and serves as the first step towards a reference database of scanned wood species, facilitating and encouraging more systematic use of X-ray µCT for the identification of wood species. Voxel ; Identification (biology) ; Scale (ratio) ; High resolution ; Resolution (logic) ; Artificial intelligence ; Computer science ; Cartography ; Geology ; Remote sensing ; Geography ; Biology ; Botany Wood and Agarwood Research ; Cultural Heritage Materials Analysis ; Image Processing and 3D Reconstruction
Authors: Himangi Agrawal | Krish Desai
Source: International Journal of Technical Research & Science (review, 2024-06-25)
Field: Chemistry — Analytical Chemistry

CANNY EDGE DETECTION: A COMPREHENSIVE REVIEW Canny edge detection is a widely employed technique in image processing known for its effectiveness in identifying and highlighting edges within digital images. Because of its excellent performance, the Canny Edge Detector is one of the most used edge detection algorithms. For several image processing techniques, including image enhancement, image segmentation, tracking, and image/video coding, edge detection serves as a preliminary step. Compared to the Sobel algorithm, Canny's edge detection approach yields much lower memory requirements, reduced latency, and enhanced throughput without sacrificing edge detection performance. This paper provides a comprehensive review of canny edge algorithm, elucidating each step. In this paper, the canny edge algorithm is implemented on an image as well as in real time using MATLAB and its Simulink model. We have also performed high level synthesis of the proposed algorithm using HDL coder. Canny edge detector ; Enhanced Data Rates for GSM Evolution ; Computer science ; Artificial intelligence ; Edge detection ; Computer vision ; Image processing ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Industrial Vision Systems and Defect Detection
Authors: Toan K. Phung | Kerryn Berndsen | R. Shastry | Tran L. C. H. B. Phan | Miratul M. K. Muqit | Dario R. Alessi | Raja Sekhar Nirujogi
Source: Proceedings of the National Academy of Sciences (article, 2024-02-07)
Field: Chemistry — Spectroscopy

CURTAIN—A unique web-based tool for exploration and sharing of MS-based proteomics data To facilitate analysis and sharing of mass spectrometry (MS)-based proteomics data, we created online tools called CURTAIN (https://curtain.proteo.info) and CURTAIN-PTM (https://curtainptm.proteo.info) with an accompanying series of video tutorials (https://www.youtube.com/@CURTAIN-me6hl). These are designed to enable non-MS experts to interactively peruse volcano plots and deconvolute primary experimental data so that replicates can be visualized in bar charts or violin plots and exported in publication-ready format. They also allow assessment of overall experimental quality by correlation matrix and profile plot analysis. After making a selection of protein "hits", the user can analyze known domain structure, AlphaFold predicted structure, reported interactors, relative expression as well as disease links. CURTAIN-PTM permits analysis of all identified PTM sites on protein(s) of interest with selected databases. CURTAIN-PTM also links with the Kinase Library to predict upstream kinases that may phosphorylate sites of interest. We provide examples of the utility of CURTAIN and CURTAIN-PTM in analyzing how targeted degradation of the PPM1H Rab phosphatase that counteracts the Parkinson's LRRK2 kinase impacts cellular protein levels and phosphorylation sites. We also reanalyzed a ubiquitylation dataset, characterizing the PINK1-Parkin pathway activation in primary neurons, revealing data of interest not highlighted previously. CURTAIN and CURTAIN-PTM are free to use and open source, enabling researchers to share and maximize the impact of their proteomics data. We advocate that MS data published in volcano plot format be reported containing a shareable CURTAIN weblink, thereby allowing readers to better analyze and exploit the data. Computer science ; Proteomics ; World Wide Web ; Web application ; Data sharing ; Data science ; Biology ; Medicine Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: Mohsin Raza | Mohammad Jawaid | Basim Abu‐Jdayil
Source: International Journal of Biological Macromolecules (article, 2024-04-10)
Field: Materials Science — Biomaterials

Extraction of lignin-containing nanocellulose fibrils from date palm waste using a green solvent Nanocellulose ; Thermogravimetric analysis ; Lignin ; Differential scanning calorimetry ; Chemical engineering ; Thermal stability ; Dispersity ; Materials science ; Cellulose ; Ionic liquid ; Dynamic light scattering ; Crystallinity ; Solvent ; Glass transition ; Hydrolysis ; Particle size ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Nanoparticle ; Polymer ; Polymer chemistry ; Nanotechnology ; Composite material ; Catalysis Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Lignin and Wood Chemistry
Authors: Mateusz Sochacki | Piotr Michorczyk | Otmar Vogt
Source: ACS Omega (review, 2024-12-31)
Field: Materials Science — Materials Chemistry

Foam Fractionation as an Efficient Method for the Separation and Recovery of Surfactants and Surface-Inactive Agents: State of the Art Surface-active agents are widely used in industrial processes and products for daily use. Surfactants are essential in consumer products, although they are environmentally harmful. Consequently, new technologies are being sought to address the surfactant waste problem effectively. Foam fractionation is a multifunctional method of removing or purifying surface-active and inactive agents. This environmentally friendly technology enables foam separation of many compounds based on adsorption at the gas-liquid interface. The technology has been employed in wastewater treatment, remediation, metallurgy, biotechnology, pharmacy, and the cosmetics and food industries. This review highlights process handling and equipment design in terms of the enrichment and recovery of many proteins, surfactants, metal ions, and pollutants. Furthermore, the mode of action, basic laws, and mechanisms of the technology are explained, and relevant examples of the application of foam fractionation will be provided. Fractionation ; Foam fractionation ; Separation (statistics) ; State (computer science) ; Chromatography ; Chemistry ; Surface (topology) ; Chemical engineering ; Computer science ; Pulmonary surfactant ; Engineering ; Mathematics ; Algorithm ; Biochemistry ; Machine learning Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Extraction and Separation Processes
Authors: Zhanpeng Liang | Yuehui Liang | Pengjun Yu | Xin Wang
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Ultrasonic-assisted <i>in situ</i> synthesis of MOF-199 on the surface of carboxylated cellulose fibers for efficient adsorption of methylene blue A high-efficiency porous adsorbent, MOF-199/carboxylated cellulose fibers (MOF-199/CCF), was synthesized <i>in situ</i> at room temperature through carboxylation modification, simple sonication, and vacuum drying. The sonication method produced small MOF-199 particles (tens of nanometers), which allowed for uniform distribution of MOF-199 on CCF and improved its efficiency. The presence of CCF carriers reduces the agglomeration of MOF-199 and enhances its performance. The BET-specific surface area of MOF-199/CCF is 264.83 m<sup>2</sup> g<sup>-1</sup>, which is much larger than that of CCF (2.31 m<sup>2</sup> g<sup>-1</sup>), proving the successful modification of CCF by MOF-199. MOF-199/CCF exhibits better adsorption capacity than CCF, with an adsorption capacity of 659.6 mg g<sup>-1</sup> of methylene blue within 30 minutes, and good recycling performance. This work presents a straightforward method for preparing efficient cellulose-based adsorbent materials and offers a novel approach for synthesizing MOF composites. Methylene blue ; Sonication ; Adsorption ; Cellulose ; In situ ; Ultrasonic sensor ; Chemical engineering ; Cellulose fiber ; Chemistry ; Materials science ; Organic chemistry ; Chromatography ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; ZnO doping and properties
Authors: Hong Yu | Lili Xue | Yaqing Xue | Haoting Lu | Yuxin Liu | Long Wang | Cheng‐Feng Du | Weimin Liu
Source: Carbon Energy (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

Mapping the structure and chemical composition of MAX phase ceramics for their high‐temperature tribological behaviors Abstract MAX phase ceramics is a large family of nanolaminate carbides and nitrides, which integrates the advantages of both metals and ceramics, in general, the distinct chemical inertness of ceramics and excellent physical properties like metals. Meanwhile, the rich chemical and structural diversity of the MAXs endows them with broad space for property regulation. Especially, a much higher self‐lubricity, as well as wear resistance, than that of traditional alloys and ceramics, has been observed in MAXs at elevated temperatures in recent decades, which manifests a great application potential and sparks tremendous research interest. Aiming at establishing a correlation among structure, chemical composition, working conditions, and the tribological behaviors of MAXs, this work overviews the recent progress in their high‐temperature (HT) tribological properties, accompanied by advances in synthesis and structure analysis. HT tribological‐specific behaviors, including the stress responses and damage mechanism, oxidation mechanism, and wear mechanism, are discussed. Whereafter, the tribological behaviors along with factors related to the tribological working conditions are discussed. Accordingly, outlooks of MAX phase ceramics for future HT solid lubricants are given based on the optimization of present mechanical properties and processing technologies. Tribology ; Ceramic ; Materials science ; Phase (matter) ; Chemical composition ; Composition (language) ; Composite material ; Chemical engineering ; Chemistry ; Engineering ; Organic chemistry ; Art MXene and MAX Phase Materials ; Advanced ceramic materials synthesis ; Advanced materials and composites
Authors: Zhong Qiyuan | Jingqi Zeng | Xiaobin Jia
Source: International Journal of Nanomedicine (article, 2024-06-01)
Field: Materials Science — Biomaterials

Self-Assembled Aggregated Structures of Natural Products for Oral Drug Delivery The self-assembling aggregated structures of natural products have gained significant interest due to their simple synthesis, lack of carrier-related toxicity, and excellent biological efficacy. However, the mechanisms of their assembly and their ability to traverse the gastrointestinal (GI) barrier remain unclear. This review summarizes various intermolecular non-covalent interactions and aggregated structures, drawing on research indexed in Web of Science from 2010 to 2024. Cheminformatics analysis of the self-assembly behaviors of natural small molecules and their supramolecular aggregates reveals assembly-favorable conditions, aiding drug formulation. Additionally, the review explores the self-assembly properties of macromolecules like polysaccharides, proteins, and exosomes, highlighting their role in drug delivery. Strategies to overcome gastrointestinal barriers and enhance drug bioavailability are also discussed. This work underscores the potential of natural products in oral drug delivery and offers insights for designing more effective drug delivery systems. Drug delivery ; Drug ; Nanotechnology ; Materials science ; Natural (archaeology) ; Pharmacology ; Medicine ; Biology Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Supramolecular Self-Assembly in Materials
Authors: Yanming Zhang | Ting Li | Chun-Cao Xu | Jia-Yu Qian | Hongwei Guo | Xiaolei Zhang | Zha‐Jun Zhan | Jin‐Jian Lu
Source: Chinese Medicine (review, 2024-09-08)
Field: Chemistry — Organic Chemistry

Uncover the anticancer potential of lycorine The anticancer effects and safety profile of lycorine and lycorine hydrochloride suggest promising potential for clinical applications. Further research on their in-depth mechanisms and optimization strategies targeting their limitations will enhance the understanding and druggability of lycorine and lycorine hydrochloride. Lycorine ; Amaryllidaceae Alkaloids ; Druggability ; Pharmacology ; Medicine ; Alkaloid ; Chemistry ; Biochemistry Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Psychedelics and Drug Studies