jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Shalahuddin Al Ja’farawy | Vo Thi Nhat Linh | Jun-Young Yang | ChaeWon Mun | Seunghun Lee | Sung‐Gyu Park | In Woong Han | Samjin Choi | Min‐Young Lee | Dong‐Ho Kim | Ho Sang Jung
Source: Sensors and Actuators B Chemical (article, 2024-04-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Whole urine-based multiple cancer diagnosis and metabolite profiling using 3D evolutionary gold nanoarchitecture combined with machine learning-assisted SERS To develop onsite applicable cancer diagnosis technologies, a noninvasive human biofluid detection method with high sensitivity and specificity is required, available for classifying cancer from the normal group. Herein, a three-dimensional evolutionary gold nanoarchitecture (3D-EGN) is developed by forming Au nanosponge (AuS) on a 96-well plate, followed by a decoration of Au nanoparticles (AuNPs) evolved with Au nanolamination (AuNL) for high-throughput urine sensing in liquid phase. The 3D-EGN exhibits not only strong electromagnetic field generated from numerous hotspot regions between AuNPs and further enhanced light scattering from multigrain boundaries after lamination process, but also highly volumetric field due to nanoporous structure of AuS, which is advantageous for sensitive liquid-phase SERS detection. SERS activity of the 3D-EGN platform is characterized using malachite green, showing a limit detection of 1.23 × 10-9 M in liquid phase, and excellent uniformities both within single well and well-to-well with relative standard deviation (RSD) values of about 10%. The 3D-EGN platform has been demonstrated for the detection of whole clinical human urine samples, proving effective molecular sensing in the presence of Brownian motion from liquid medium. Subsequently, cancer metabolite candidates are investigated to verify the metabolic alternation of multicancer, including pancreatic, prostate, lung, and colorectal cancers, simultaneously classifying them into five different groups, including normal with an accuracy of 95.6%, using machine-learning methods. The integration of nanomaterials with the conventional clinical platform provides rapid and high-throughput multicancer diagnostic system and opens a new era for noninvasive diseases diagnosis using clinical human biofluids. Colloidal gold ; Nanoporous ; Materials science ; Nanotechnology ; Detection limit ; Biomedical engineering ; Nanoparticle ; Chemistry ; Chromatography ; Medicine Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Extracellular vesicles in disease
Authors: Mohammad Aadil | Talitha Tara Thanaa | Mohammad Alkaseem | Mosab Kaseem
Source: Advanced Composites and Hybrid Materials (article, 2024-12-10)
Field: Materials Science — Materials Chemistry

Synergistic enhancement of corrosion resistance and photocatalytic activity on AZ31 Mg alloy using chelating agent-infused layered double hydroxides over plasma electrolytic oxidation coatings Plasma electrolytic oxidation ; Layered double hydroxides ; Materials science ; Corrosion ; Electrolyte ; Alloy ; Chelation ; Photocatalysis ; Metallurgy ; Chemical engineering ; Inorganic chemistry ; Nuclear chemistry ; Chemistry ; Electrode ; Catalysis ; Organic chemistry ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Magnesium Alloys: Properties and Applications ; Magnesium Oxide Properties and Applications
Authors: Caitlin A. McCandler | Antti Pihlajamäki | Sami Malola | Hannu Häkkinen | Kristin A. Persson
Source: ACS Nano (article, 2024-07-10)
Field: Materials Science — Materials Chemistry

Gold–Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential Monolayer protected metal clusters comprise a rich class of molecular systems and are promising candidate materials for a variety of applications. While a growing number of protected nanoclusters have been synthesized and characterized in crystalline forms, their dynamical behavior in solution, including prenucleation cluster formation, is not well understood due to limitations both in characterization and first-principles modeling techniques. Recent advancements in machine-learned interatomic potentials are rapidly enabling the study of complex interactions such as dynamical behavior and reactivity on the nanoscale. Here, we develop an Au-S-C-H atomic cluster expansion (ACE) interatomic potential for efficient and accurate molecular dynamics simulations of thiolate-protected gold nanoclusters (Au<sub><i>n</i></sub>(SCH<sub>3</sub>)<sub><i>m</i></sub>). Trained on more than 30,000 density functional theory calculations of gold nanoclusters, the interatomic potential exhibits <i>ab initio</i> level accuracy in energies and forces and replicates nanocluster dynamics including thermal vibration and chiral inversion. Long dynamics simulations (up to 0.1 μs time scale) reveal a mechanism explaining the thermal instability of neutral Au<sub>25</sub>(SR)<sub>18</sub> clusters. Specifically, we observe multiple stages of isomerization of the Au<sub>25</sub>(SR)<sub>18</sub> cluster, including a chiral isomer. Additionally, we simulate coalescence of two Au<sub>25</sub>(SR)<sub>18</sub> clusters and observe series of clusters where the formation mechanisms are critically mediated by ligand exchange in the form of [Au-S]<sub><i>n</i></sub> rings. Nanoclusters ; Interatomic potential ; Molecular dynamics ; Cluster (spacecraft) ; Chemical physics ; Coalescence (physics) ; Materials science ; Gold cluster ; Nanotechnology ; Ab initio ; Isomerization ; Density functional theory ; Computational chemistry ; Chemistry ; Physics Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Vito Coviello | Denis Badocco | Paolo Pastore | Martina Fracchia | Paolo Ghigna | Alessandro Martucci | Daniel Forrer | Vincenzo Amendola
Source: Nature Communications (article, 2024-01-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Accurate prediction of the optical properties of nanoalloys with both plasmonic and magnetic elements The alloying process plays a pivotal role in the development of advanced multifunctional plasmonic materials within the realm of modern nanotechnology. However, accurate in silico predictions are only available for metal clusters of just a few nanometers, while the support of modelling is required to navigate the broad landscape of components, structures and stoichiometry of plasmonic nanoalloys regardless of their size. Here we report on the accurate calculation and conceptual understanding of the optical properties of metastable alloys of both plasmonic (Au) and magnetic (Co) elements obtained through a tailored laser synthesis procedure. The model is based on the density functional theory calculation of the dielectric function with the Hubbard-corrected local density approximation, the correction for intrinsic size effects and use of classical electrodynamics. This approach is built to manage critical aspects in modelling of real samples, as spin polarization effects due to magnetic elements, short-range order variability, and size heterogeneity. The method provides accurate results also for other magnetic-plasmonic (Au-Fe) and typical plasmonic (Au-Ag) nanoalloys, thus being available for the investigation of several other nanomaterials waiting for assessment and exploitation in fundamental sectors such as quantum optics, magneto-optics, magneto-plasmonics, metamaterials, chiral catalysis and plasmon-enhanced catalysis. Plasmon ; Metamaterial ; Nanomaterials ; Materials science ; Plasmonic nanoparticles ; Nanotechnology ; Polarization (electrochemistry) ; Dielectric ; Density functional theory ; Optoelectronics ; Chemistry ; Computational chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Quantum Dots Synthesis And Properties
Authors: Hamish R. Stephen | Johannes L. Röckl
Source: ACS Organic & Inorganic Au (review, 2024-11-16)
Field: Chemistry — Organic Chemistry

The Future of Electro-organic Synthesis in Drug Discovery and Early Development Electro-organic chemistry presents a promising frontier in drug discovery and early development, facilitating novel reactivity aligned with green chemistry principles. Despite this, electrochemistry is not widely used as a synthesis and manufacturing tool in drug discovery or development. This overview seeks to identify key areas that require additional research to make synthetic electrochemistry more accessible to chemists in drug discovery and early development and provide potential solutions. This includes expanding the reaction scope, simplifying rapid scale-up, developing electrode materials, and improving knowledge transfer to aid reproducibility and increase the awareness of electrochemistry. The integration of electro-organic synthesis into drug discovery and development holds the potential to enable efficient, sustainable routes toward future medicines faster than ever. Scope (computer science) ; Drug discovery ; Nanotechnology ; Organic synthesis ; Drug development ; Biochemical engineering ; Combinatorial chemistry ; Frontier ; Computer science ; Data science ; Chemistry ; Drug ; Engineering ; Materials science ; Pharmacology ; Organic chemistry ; Medicine ; Political science Radical Photochemical Reactions ; Advanced Chemical Sensor Technologies ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Mo Zhang | Zifeng Wang | Xin Bo | Rui Huang | Dehui Deng
Source: Angewandte Chemie International Edition (review, 2024-12-02)
Field: Materials Science — Materials Chemistry

Two‐Dimensional Catalysts: From Model to Reality Two-dimensional (2D) materials have been utilized broadly in kinds of catalytic reactions due to their fully exposed active sites and special electronic structure. Compared with real catalysts, which are usually bulk or particle, 2D materials have more well-defined structures. With easily identified structure-modulated engineering, 2D materials become ideal models to figure out the catalytic structure-function relations, which is helpful for the precise design of catalysts. In this review, the unique function of 2D materials was summarized from model study to reality catalysis and application. It includes several typical 2D materials, such as graphene, transition metal dichalcogenides, metal, and metal (hydr)oxide materials. We introduced the structural characteristics of 2D materials and their advantages in model researches. It emphatically summarized how 2D materials serve as models to explore the structure-activity relationship by combining theoretical calculations and surface research. The opportunities of 2D materials and the challenges for fundamentals and applications they facing are also addressed. This review provides a reference for the design of catalyst structure and composition, and could inspire the realization of two-dimensional materials from model study to reality application in industry. Nanotechnology ; Catalysis ; Realization (probability) ; Materials science ; Function (biology) ; Graphene ; Surface structure ; Oxide ; Computer science ; Biochemical engineering ; Chemistry ; Engineering ; Metallurgy ; Mathematics 2D Materials and Applications ; Advanced Photocatalysis Techniques ; MXene and MAX Phase Materials
Authors: Jie Xu | Tao Liu | Xusheng Dong | Xiaoyi Dong | Wanhai Zhou | Xiaojie Li | Dongliang Chao | Zhen Zhou | Ruizheng Zhao
Source: National Science Review (review, 2024-11-28)
Field: Materials Science — Materials Chemistry

Challenges and opportunities in 2D materials for high-performance aqueous ammonium ion batteries Aqueous ammonium ion batteries (AAIBs) have attracted considerable attention due to their high safety and rapid diffusion kinetics. Unlike spherical metal ions, NH<sub>4</sub> <sup>+</sup> forms hydrogen bonds with host materials, leading to a unique storage mechanism. A variety of electrode materials have been proposed for AAIBs, but their performance often falls short in terms of future energy storage needs. Hence, there is a critical need to design and develop advanced electrode materials for AAIBs. 2D materials, with their tunable interlayer spacing, remarkable interfacial chemistry and abundant surface functional groups, are an ideal choice for electrode materials for NH<sub>4</sub> <sup>+</sup> storage. This review highlights the latest research on 2D electrode materials for AAIBs, providing insights into their working principles, NH<sub>4</sub> <sup>+</sup> storage mechanisms and control strategies for designing high-performance AAIBs. Furthermore, a summary and future perspectives on 2D electrode materials in the development of AAIBs are provided, aiming to promote the advancement of high-performance AAIBs. Ammonium ; Aqueous solution ; Ion ; Materials science ; Engineering physics ; Nanotechnology ; Chemical engineering ; Chemistry ; Physics ; Engineering ; Physical chemistry ; Organic chemistry MXene and MAX Phase Materials ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Aihemaitijiang Aihaiti | Jingkang Wang | Wenrui Zhang | Mingping Shen | Fanxing Meng | Zongda Li | Yukun Zhang | Mengyao Ren | Minwei Zhang
Source: Comprehensive Reviews in Food Science and Food Safety (article, 2024-06-25)
Field: Chemistry — Electrochemistry

Recent advances and trends in innovative biosensor‐based devices for heavy metal ion detection in food Low-cost, reliable, and efficient biosensors are crucial in detecting residual heavy metal ions (HMIs) in food products. At present, based on distance-induced localized surface plasmon resonance of noble metal nanoparticles, enzyme-mimetic reaction of nanozymes, and chelation reaction of metal chelators, the constructed optical sensors have attracted wide attention in HMIs detection. Besides, based on the enrichment and signal amplification strategy of nanomaterials on HMIs and the construction of electrochemical aptamer sensing platforms, the developed electrochemical biosensors have overcome the plague of low sensitivity, poor selectivity, and the inability of multiplexed detection in the optical strategy. Moreover, along with an in-depth discussion of these different types of biosensors, a detailed overview of the design and application of innovative devices based on these sensing principles was provided, including microfluidic systems, hydrogel-based platforms, and test strip technologies. Finally, the challenges that hinder commercial application have also been mentioned. Overall, this review aims to establish a theoretical foundation for developing accurate and reliable sensing technologies and devices for HMIs, thereby promoting the widespread application of biosensors in the detection of HMIs in food. Biosensor ; Nanotechnology ; Aptamer ; Computer science ; Surface plasmon resonance ; Optical sensing ; Materials science ; Nanoparticle ; Optoelectronics Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Mingyue Zhang | Woosung Choi | Minju Kim | Jin-Young Choi | Xuerui Zang | Yujing Ren | Han Chen | Vladimir V. Tsukruk | Juan Peng | Yijiang Liu | Dong Ha Kim | Zhiqun Lin
Source: Angewandte Chemie (article, 2024-04-08)
Field: Materials Science — Polymers and Plastics

Recent Advances in Environmentally Friendly Dual‐crosslinking Polymer Networks Abstract Environmentally friendly crosslinked polymer networks feature degradable covalent or non‐covalent bonds, with many of them manifesting dynamic characteristics. These attributes enable convenient degradation, facile reprocessibility, and self‐healing capabilities. However, the inherent instability of these crosslinking bonds often compromises the mechanical properties of polymer networks, limiting their practical applications. In this context, environmentally friendly dual‐crosslinking polymer networks (denoted EF‐DCPNs) have emerged as promising alternatives to address this challenge. These materials effectively balance the need for high mechanical properties with the ability to degrade, recycle, and/or self‐heal. Despite their promising potential, investigations into EF‐DCPNs remain in their nascent stages, and several gaps and limitations persist. This Review provides a comprehensive overview of the synthesis, properties, and applications of recent progress in EF‐DCPNs. Firstly, synthetic routes to a rich variety of EF‐DCPNs possessing two distinct types of dynamic bonds (i.e., imine, disulfide, ester, hydrogen bond, coordination bond, and other bonds) are introduced. Subsequently, complex structure‐ and dynamic nature‐dependent mechanical, thermal, and electrical properties of EF‐DCPNs are discussed, followed by their exemplary applications in electronics and biotechnology. Finally, future research directions in this rapidly evolving field are outlined. Environmentally friendly ; Dual (grammatical number) ; Polymer ; Nanotechnology ; Polymer science ; Chemistry ; Materials science ; Biochemical engineering ; Organic chemistry ; Engineering Conducting polymers and applications ; Polymer composites and self-healing ; Synthesis and properties of polymers
Authors: Gayathri Viswanathan | Bartholomew Richard | Jithin Thomas Chacko | Jagadeesh Bayry | P. Abdul Rasheed
Source: Journal of Materials Chemistry B (review, 2024-12-02)
Field: Materials Science — Materials Chemistry

Non-Ti MXenes: new biocompatible and biodegradable candidates for biomedical applications MXenes are a class of two-dimensional nanomaterials with the general formula M<sub><i>n</i>+1</sub>X<sub><i>n</i></sub>T<sub><i>x</i></sub>, where M denotes a transition metal, X denotes either carbon or nitrogen and T<sub><i>x</i></sub> refers to surface terminations, such as -OH, -O, -F or -Cl. The unique properties of MXenes, including their tunable surface chemistry and high surface area-to-volume ratio, make them promising candidates for various biomedical applications, such as targeted drug delivery, photothermal therapy and so on. Among the family of MXenes, titanium (Ti)-based MXenes, especially Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub>, have been extensively explored for biomedical applications. However, despite their potential, Ti-based MXenes have shown some limitations, such as low biocompatibility. Recent studies have also indicated that Ti MXenes may disrupt spermatogenesis and accumulate in the uterus. Non-Ti MXenes are emerging as promising alternatives to Ti-based MXenes due to their superior biodegradability and enhanced biocompatibility. Recently, non-Ti MXenes have been explored for a range of biomedical applications, including drug delivery, photothermal therapy, chemodynamic therapy and sonodynamic therapy. In addition, some non-Ti MXenes exhibit enzyme-mimicking activity, such as superoxide dismutase and peroxidase-like functions, which play a major role in scavenging reactive oxygen species (ROS). This review discusses the properties of non-Ti MXenes, such as biocompatibility, biodegradability, antibacterial activity, and neuroprotective effects, highlighting their potential in various biomedical applications. These properties can be leveraged to mitigate oxidative stress and develop safe and innovative strategies for managing chronic diseases. This review provides a comprehensive analysis of the various biomedical applications of non-Ti MXenes, including their use in drug delivery and combinatorial therapies and as nanozymes for sensing and therapeutic purposes. The theranostic applications of non-Ti MXenes are also discussed. Finally, the antibacterial properties of non-Ti MXenes and the proposed mechanisms are discussed. The review concludes with a summary of the key findings and future perspectives. In short, this review provides a thorough analysis of the biomedical applications of non-Ti MXenes, emphasizing their unique properties, potential opportunities and challenges in the field. Biocompatible material ; MXenes ; Materials science ; Nanotechnology ; Biomedical engineering ; Medicine MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Aluminum Alloys Composites Properties
Authors: Ramón Garduño‐Juárez | David O. Tovar-Anaya | Jose Manuel Perez‐Aguilar | Luis Fernando Lozano‐Aguirre Beltrán | Rafael A. Zubillaga | Marco Antonio Álvarez-Pérez | Eduardo Villarreal-Ramírez
Source: Polymers (review, 2024-06-29)
Field: Materials Science — Biomaterials

Molecular Dynamic Simulations for Biopolymers with Biomedical Applications Computational modeling (CM) is a versatile scientific methodology used to examine the properties and behavior of complex systems, such as polymeric materials for biomedical bioengineering. CM has emerged as a primary tool for predicting, setting up, and interpreting experimental results. Integrating in silico and in vitro experiments accelerates scientific advancements, yielding quicker results at a reduced cost. While CM is a mature discipline, its use in biomedical engineering for biopolymer materials has only recently gained prominence. In biopolymer biomedical engineering, CM focuses on three key research areas: (A) Computer-aided design (CAD/CAM) utilizes specialized software to design and model biopolymers for various biomedical applications. This technology allows researchers to create precise three-dimensional models of biopolymers, taking into account their chemical, structural, and functional properties. These models can be used to enhance the structure of biopolymers and improve their effectiveness in specific medical applications. (B) Finite element analysis, a computational technique used to analyze and solve problems in engineering and physics. This approach divides the physical domain into small finite elements with simple geometric shapes. This computational technique enables the study and understanding of the mechanical and structural behavior of biopolymers in biomedical environments. (C) Molecular dynamics (MD) simulations involve using advanced computational techniques to study the behavior of biopolymers at the molecular and atomic levels. These simulations are fundamental for better understanding biological processes at the molecular level. Studying the wide-ranging uses of MD simulations in biopolymers involves examining the structural, functional, and evolutionary aspects of biomolecular systems over time. MD simulations solve Newton's equations of motion for all-atom systems, producing spatial trajectories for each atom. This provides valuable insights into properties such as water absorption on biopolymer surfaces and interactions with solid surfaces, which are crucial for assessing biomaterials. This review provides a comprehensive overview of the various applications of MD simulations in biopolymers. Additionally, it highlights the flexibility, robustness, and synergistic relationship between in silico and experimental techniques. Computer science ; Biopolymer ; Molecular dynamics ; Computational model ; Finite element method ; Nanotechnology ; Biochemical engineering ; Materials science ; Artificial intelligence ; Engineering ; Chemistry ; Polymer ; Computational chemistry Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Calcium Carbonate Crystallization and Inhibition