jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sizhao Zhang | Kunming Lu | Yangbiao Hu | Guangyu Xu | Jing Wang | Yanrong Liao | Shuai Yu
Source: Gels (article, 2024-03-21)
Field: Chemistry — Spectroscopy

Cellulose Diacetate Aerogels with Low Drying Shrinkage, High-Efficient Thermal Insulation, and Superior Mechanical Strength The inherent characteristics of cellulose-derived aerogels, such as their natural abundance and environmental friendliness, make them highly interesting. However, its significant shrinkage before and after the supercritical drying procedure and low mechanical strength limit its potential application. Here, we propose a strategy to prepare cellulose diacetate aerogels (CDAAs) with low drying shrinkage, exceptional thermal insulation, and superior mechanical strength. The low drying shrinkage (radial drying shrinkage of 1.4%) of CDAAs is attributed to their relative strong networking skeletons, which are greatly formed by tert-butanol solvent exchange in exerting the interaction of reducing the surface tension force. In this case, CDAAs are eventually endowed with the low bulk density of 0.069 g cm<sup>-3</sup> as well. Additionally, as-prepared CDAAs possess an abundant three-dimensional networking structure whose pore size is concentrated in the diameter range of ~50 nm, and the result above is beneficial for improving the thermal insulation performance (thermal conductivity of 0.021 W m<sup>-1</sup> K<sup>-1</sup> at ambient environmental and pressure conditions). On the other hand, the optimal compressive stresses of CDAAs at 3% and 5% strain are 0.22 and 0.27 MPa respectively, indicating a mechanically well robustness. The above evidence demonstrates indeed the exceptional thermal insulation and superior compressive properties of CDAAs. This work may provide a new solution for developing a kind of high-performance cellulose-derived aerogel in the future. Shrinkage ; Materials science ; Aerogel ; Composite material ; Compressive strength ; Thermal insulation ; Supercritical drying ; Cellulose ; Ultimate tensile strength ; Thermal conductivity ; Thermal ; Chemical engineering Aerogels and thermal insulation ; Advanced Cellulose Research Studies ; Supercapacitor Materials and Fabrication
Authors: Bowen Xiao
Source: Highlights in Science Engineering and Technology (article, 2024-01-26)
Field: Materials Science — Materials Chemistry

Exploring The Potential of Graphene and Gallium Nitride: Novel Semiconductor Materials in The Modern Era This article presents an in-depth exploration of two cutting-edge semiconductor materials: graphene and gallium nitride. It examines their structural characteristics, applications, and future potential in the context of advancing science and technology. Graphene, a remarkable material, exhibits exceptional theoretical properties, making it a versatile contender for a wide range of applications. Gallium nitride, on the other hand, finds its strength in power and wireless base stations, offering distinct advantages in specific domains. One common challenge faced by both materials is their high production cost, complexity, and limited output. However, it is foreseeable that ongoing research will overcome these hurdles, propelling graphene, and gallium nitride into the forefront of technological innovation. As science and technology continue to progress, these two materials are poised to play increasingly significant roles across various industries. Their remarkable attributes and evolving feasibility will likely draw greater attention from researchers and industry stakeholders alike, shaping the technological landscape of the future. This article's comprehensive analysis provides valuable insights into the potential of graphene and gallium nitride, offering a foundation for further research and development in the field of semiconductor materials. Graphene ; Gallium nitride ; Context (archaeology) ; Nanotechnology ; Engineering physics ; Materials science ; Semiconductor materials ; Semiconductor ; Engineering ethics ; Engineering Advanced Materials and Semiconductor Technologies ; Quantum-Dot Cellular Automata
Authors: Astrid Klipfel | Yaël Fregier | Adlane Sayede | Zied Bouraoui
Source: Proceedings of the AAAI Conference on Artificial Intelligence (article, 2024-03-24)
Field: Materials Science — Materials Chemistry

Vector Field Oriented Diffusion Model for Crystal Material Generation Discovering crystal structures with specific chemical properties has become an increasingly important focus in material science. However, current models are limited in their ability to generate new crystal lattices, as they only consider atomic positions or chemical composition. To address this issue, we propose a probabilistic diffusion model that utilizes a geometrically equivariant GNN to consider atomic positions and crystal lattices jointly. To evaluate the effectiveness of our model, we introduce a new generation metric inspired by Frechet Inception Distance, but based on GNN energy prediction rather than InceptionV3 used in computer vision. In addition to commonly used metrics like validity, which assesses the plausibility of a structure, this new metric offers a more comprehensive evaluation of our model's capabilities. Our experiments on existing benchmarks show the significance of our diffusion model. We also show that our method can effectively learn meaningful representations. Metric (unit) ; Computer science ; Probabilistic logic ; Diffusion ; Focus (optics) ; Crystal (programming language) ; Algorithm ; Field (mathematics) ; Theoretical computer science ; Statistical physics ; Data mining ; Artificial intelligence ; Mathematics ; Physics ; Pure mathematics ; Thermodynamics ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Text and Document Classification Technologies
Authors: Kota Mori | Yuki Kurokawa | Shyam S. Pandey
Source: Preprints.org (preprint, 2024-04-23)
Field: Materials Science — Materials Chemistry

Design and Synthesis of Multifunctional Symmerical Squaraine Dyes for Molecular Photovoltaics by Terminal Alkyl-Chain Modifications Novel far-red-sensitive symmetric squaraine (SQ) dyes with terminal alkyl-chain modifications were designed, synthesized and characterized aiming towards imparting multifunctionalities such as photosensitization, dye aggregation prevention and source of electrolyte components. The dye sensitizers SQ-77 and SQ-80 with the alkyl chain terminal modifications consisting of iodine and 1-methylimidazolium iodide, respectively, were designed and synthesized as new dye sensitizers for DSSCs based on the symmetric SQ-5 without any terminal modification used as reference. Upon adsorption on the mesoporous TiO2 surface, The SQ-77 depicted an enhanced dye loading and dye aggregation. On the other hand, SQ-80 demonstrated reduced dye aggregation and stronger binding on the TiO2 surface leading to enhanced durability of DSSCs. Apart from the most common photosensitization behaviour, the newly designed dye demonstrated multifunctionality such as aggregation prevention and electrolyte functionality utilizing iodine-based redox electrolyte in the presence and absence of I2 and LiI additives. In the absence of LiI and I2, a mixture of SQ-77 and SQ-80 demonstrated a photoconversion efficiency of 1.54 % under simulated solar irradiation, which was about 6 times higher as compared to reference dye SQ-5 (0.24 %) having no alkyl chai terminal modification. Terminal (telecommunication) ; Alkyl ; Photovoltaics ; Chain (unit) ; Chemistry ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Photovoltaic system ; Computer science ; Organic chemistry ; Engineering ; Electrical engineering ; Telecommunications ; Physics Quantum Dots Synthesis And Properties ; Organic Electronics and Photovoltaics
Authors: K.D. Nisha | Ujala Sharma | Aprana Singh | Kajal Kumara Maurya | Sonam Kumari | Soni Kumari | Kahkashan Khan | Himani Shukla
Source: Preprints.org (review, 2024-06-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of Carbon Quantum Dots for Excellent Energy Density in Supercapacitors: A Comprehensive Review Carbon Quantum Dots (CQDs) have emerged as promising nanomaterials for enhancing the performance of supercapacitors, offering unique advantages such as high surface area, excellent electrical conductivity, and tunable surface chemistry. This review provides a comprehensive overview of recent advancements in the synthesis, characterization, and integration of CQDs into supercapacitor devices. Various synthesis methods, including chemical oxidation, hydrothermal/solvothermal methods, microwave-assisted synthesis, and pyrolysis, are discussed, highlighting their impact on the structural and electrochemical properties of CQDs. Characterization techniques such as transmission electron microscopy (TEM), X-ray diffraction (XRD), Raman spectroscopy, and photoluminescence (PL) spectroscopy are elucidated for assessing the morphology, crystallinity, and optical properties of CQDs. The integration of CQDs into supercapacitors, including their utilization in composite electrodes, binder-free electrodes, and doping strategies, is explored to enhance specific capacitance, energy density, power density, and cycle stability of the devices. Challenges and future perspectives in the field are outlined, emphasizing the need for scalable synthesis methods, enhanced electrochemical performance, and sustainable device engineering to realize the full potential of CQD-based supercapacitors for various energy storage applications. This review aims to provide insights into the current state of research and guide future endeavors towards developing high-performance and environmentally sustainable energy storage technologies. Supercapacitor ; Materials science ; Nanotechnology ; Nanomaterials ; Energy storage ; Quantum dot ; Capacitance ; Electrode ; Chemistry Supercapacitor Materials and Fabrication ; Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors
Authors: Oluwaseun J. Ajala | Damian C. Onwudiwe | Samuel Ogunniyi | Setyo Burdi Kurniawan | Olumide Esan | Oluwole Samuel Aremu
Source: Journal of the Turkish Chemical Society Section A Chemistry (review, 2024-09-27)
Field: Materials Science — Materials Chemistry

A Review of Different Synthesis Approaches to Nanoparticles: Bibliometric Profile Nanomaterials are currently one of the most popular emerging materials used in different applications such as drug delivery, water treatment, cancer treatment, electronic, food preservations, and production of pesticide. This is due to their interesting features including size-dependent properties, lightweight, biocompatibility, amphiphilicity and biodegradability. They offer wide possibilities for modification and are used in multiple functions with enormous possibilities. Some of them are medically suitable which has opened new opportunities for medical improvement especially for human health. These characteristics also make nanomaterials one of the pioneers in green materials for various needs, especially in environmental engineering and energy sectors. In this review, several synthesis approaches for nanoparticles mainly physical, chemical, and biological have been discussed extensively. Furthermore, bibliometric analysis on the synthesis of nanoparticles was evaluated. About 117,162 publications were considered, of which 92% are journal publications. RSC Advances is the most published outlet on the synthesis of nanoparticles and China has the highest number of researchers engaged in the synthesis of nanoparticles. It was noted in the evaluation of synthesis approach that biological approach is the savest method but with a low yield, while the chemical approach offers a high yield with some level of hazardous effect. Also, the bibliometric analysis revealed that the field of nanotechnology is a trending and hot ground for research. Nanotechnology ; Biocompatibility ; Nanoparticle ; Drug delivery ; Human health ; Nanomaterials ; Chemistry ; Biochemical engineering ; Materials science ; Engineering ; Organic chemistry Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Liqiu Yang | Ken‐ichi Nomura | Aravind Krishnamoorthy | Thomas Linker | Rajiv K. Kalia | Aiichiro Nakano | Priya Vashishta
Source: The Journal of Physical Chemistry Letters (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Surface Transfer Doping in MoO<sub>3–<i>x</i></sub>/Hydrogenated Diamond Heterostructure Surface transfer doping is proposed to be a potential solution for doping diamond, which is hard to dope for applications in high-power electronics. While MoO<sub>3</sub> is found to be an effective surface electron acceptor for hydrogen-terminated diamond with a negative electron affinity, the effects of commonly existing oxygen vacancies remain elusive. We have performed reactive molecular dynamics simulations to study the deposition of MoO<sub>3-<i>x</i></sub> on a hydrogenated diamond (111) surface and used first-principles calculations based on density functional theory to investigate the electronic structures and charge transfer mechanisms. We find that MoO<sub>3-<i>x</i></sub> is an effective surface electron acceptor and the spatial extent of doped holes in hydrogenated diamond is extended, promoting excellent transport properties. Charge transfer is found to monotonically decrease with the level of oxygen vacancy, providing guidance for engineering of the surface transfer doping process. Heterojunction ; Doping ; Diamond ; Materials science ; Optoelectronics ; Surface (topology) ; Nanotechnology ; Metallurgy Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Diamond and Carbon-based Materials Research
Authors: Mikael Valter | Minttu M. Kauppinen | David Degerman | Gabriel L. S. Rodrigues | Henrik Grönbeck | Lars G. M. Pettersson
Source: The Journal of Physical Chemistry C (article, 2024-07-02)
Field: Materials Science — Materials Chemistry

Microkinetic Model Fitted with a Genetic Algorithm to Experimental XPS Coverages at High Pressure–CO Hydrogenation on Rh(111) Comparisons to experiments are important when developing kinetic models based on density functional theory (DFT) calculations. The comparisons are, however, often challenging due to the assumed uncertainties in the energies from which the kinetic parameters are calculated. Here, we introduce a genetic algorithm to adjust the DFT-energies to better match experimental XPS data, using CO hydrogenation on Rh(111) as an example. The adjustments are made to adsorption energies, adsorbate–adsorbate interactions, XPS energies, and peak shapes. While these parameters improve the experimental agreement considerably, the required changes to the DFT energies are relatively large, which indicates the need for refined treatments of, for example, possible surface species and reaction steps, surface inhomogeneities, or higher levels of electronic structure calculations. We propose the genetic-algorithm based method as a general tool for assessment of computational models. X-ray photoelectron spectroscopy ; Density functional theory ; Kinetic energy ; Adsorption ; Genetic algorithm ; Surface (topology) ; Electronic structure ; Materials science ; Chemistry ; Computational chemistry ; Physical chemistry ; Computer science ; Physics ; Mathematics ; Quantum mechanics ; Geometry ; Machine learning ; Nuclear magnetic resonance Catalytic Processes in Materials Science ; CO2 Reduction Techniques and Catalysts ; Copper-based nanomaterials and applications
Authors: Yixin Yu | Zhicheng Zhu | Ziqi Zhang | Xinyu Liu | Yu Guo | Dehong Chen | Zhiling Zhu
Source: Journal of intelligent medicine. (article, 2024-09-08)
Field: Materials Science — Materials Chemistry

Machine learning for nanozyme development in anti‐inflammatory applications Abstract Reactive oxygen species (ROS) play pivotal roles in diverse physiological processes, exerting a significant influence on various organ systems within the human body. Recently, there has been a notable upswing in the design of nanomaterials based on natural enzymes with the ability to scavenge ROS. These nanomaterials hold promise as potent alternatives to conventional antioxidants. However, the conventional design of these materials has often relied on empirical and trial‐and‐error methods, posing challenges in capturing the intricate conformational relationships of nanozymes. This comprehensive review aims to consolidate rational design strategies and applications of nanozymes. Primarily, it advocates for an in‐depth exploration of nanozyme mechanisms to facilitate precise design. Four rational design strategies: biomimetic design, experimental laws‐driven design, computation‐driven design, and data‐driven design are scrutinized while considering their respective advantages, disadvantages, and application conditions. The review subsequently delves into the diverse applications of nanozymes across fields such as inflammatory diseases treatment, disease diagnosis, and environmental applications. Finally, the review outlines the challenges and prospects associated with the rational design of nanozymes while providing a comprehensive overview of this burgeoning area of research. Development (topology) ; Computer science ; Mathematics Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanoparticles: synthesis and applications
Authors: Michaela Loveless | Minwei Che | Alec J. Sanchez | Vikrant Tripathy | Bo W. Laursen | Sudhakar Pamidighantam | Krishnan Raghavachari | Amar H. Flood
Source: Digital Discovery (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Extracting recalcitrant redox data on fluorophores to pair with optical data for predicting small-molecule, ionic isolation lattices We used a semimanual approach to mine optical data from the literature using expert annotations. We identify 47 dye candidates for emissive SMILES materials. This workflow has promise for the design of other materials. Ionic bonding ; Redox ; Molecule ; Isolation (microbiology) ; Chemical physics ; Chemistry ; Nanotechnology ; Materials science ; Inorganic chemistry ; Bioinformatics ; Organic chemistry ; Ion ; Biology Molecular Sensors and Ion Detection ; Advanced Chemical Sensor Technologies ; Electrochemical sensors and biosensors
Authors: Yanzhou Wang | Zheyong Fan | Ping Qian | Miguel A. Caro | Tapio Ala-Nissilä
Source: Aaltodoc (Aalto University) (preprint, 2024-08-22)
Field: Materials Science — Materials Chemistry

Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic mechanisms is lacking. Here we study the structure-dependent thermal conductivity of disordered carbon by employing molecular dynamics (MD) simulations driven by a machine-learned interatomic potential based on the efficient neuroevolution potential approach. Using large-scale MD simulations, we generate realistic nanoporous carbon (NP-C) samples with density varying from $0.3$ to $1.5$ g cm$^{-3}$ dominated by sp$^2$ motifs, and amorphous carbon (a-C) samples with density varying from $1.5$ to $3.5$ g cm$^{-3}$ exhibiting mixed sp$^2$ and sp$^3$ motifs. Structural properties including short- and medium-range order are characterized by atomic coordination, pair correlation function, angular distribution function and structure factor. Using the homogeneous nonequilibrium MD method and the associated quantum-statistical correction scheme, we predict a linear and a superlinear density dependence of thermal conductivity for NP-C and a-C, respectively, in good agreement with relevant experiments. The distinct density dependences are attributed to the different impacts of the sp$^2$ and sp$^3$ motifs on the spectral heat capacity, vibrational mean free paths and group velocity. We additionally highlight the significant role of structural order in regulating the thermal conductivity of disordered carbon. Nanoporous ; Thermal conductivity ; Molecular dynamics ; Amorphous solid ; Materials science ; Carbon fibers ; Dynamics (music) ; Thermal ; Amorphous carbon ; Chemical physics ; Nanotechnology ; Composite material ; Thermodynamics ; Chemistry ; Computational chemistry ; Physics ; Crystallography Machine Learning in Materials Science ; Thermal properties of materials ; Nanopore and Nanochannel Transport Studies
Authors: Dhiren K. Pradhan | David C. Moore | A. Matt Francis | Jacob Kupernik | W. Joshua Kennedy | Nicholas R. Glavin | Roy H. Olsson | Deep Jariwala
Source: arXiv (Cornell University) (preprint, 2024-04-04)
Field: Materials Science — General Materials Science

Materials for High Temperature Digital Electronics Silicon microelectronics, consisting of complementary metal oxide semiconductor (CMOS) technology, have changed nearly all aspects of human life from communication to transportation, entertainment, and healthcare. Despite the widespread and mainstream use, current silicon-based devices suffer significant reliability issues at temperatures exceeding 125 C. The emergent technological frontiers of space exploration, geothermal energy harvesting, nuclear energy, unmanned avionic systems, and autonomous driving will rely on control systems, sensors, and communication devices which operate at temperatures as high as 500 C and beyond. At these extreme temperatures, active (heat exchanger, phase change cooling) or passive (fins and thermal interface materials) cooling strategies add significant mass and complication which is often infeasible. Thus, new material solutions beyond conventional silicon CMOS devices are necessary for high temperature, resilient electronic systems. Accomplishing this will require a united effort to explore development, integration, and ultimately manufacturing of non-silicon-based logic and memory technologies, non-traditional metals for interconnects, and ceramic packaging technology. Electronics ; Engineering physics ; Materials science ; Electrical engineering ; Engineering Metallurgical and Alloy Processes ; Advanced ceramic materials synthesis ; 3D IC and TSV technologies
Authors: Valentina Nesterova | Vladislav O. Korostelev | Konstantin Klyukin
Source: ChemRxiv (preprint, 2024-02-05)
Field: Materials Science — Materials Chemistry

Unveiling the role of termination groups in stabilizing MXenes in contact with water MXenes are versatile 2D materials demonstrating outstanding electrochemical and physical properties, but their practical use is limited because of fast degradation in an aqueous environment. To prevent the degradation of MXenes, it is essential to understand the atomistic details of the reaction and identify active sites. In this letter, we provided a computational analysis of the degradation processes at the interface between MXene basal planes and water using enhanced sampling ab initio molecular dynamics simulations and symbolic regression analysis. Our results indicate that the reactivity of Ti sites toward water attack reaction depends on both local coordination and chemical composition of the MXene surfaces. Decreasing the work function of Ti3C2Tx surfaces and avoiding Ti sites that are loosely anchored to the subsurface (e.g., O-coordinated) can improve surface stability. The developed computational framework can be further used to investigate other possible culprits of degradation reaction, including the role of defects and edges. MXenes ; Materials science ; Nanotechnology MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices