jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bharath Ravikumar | Ioannis K. Karathanassis | T. Townsend Smith | Manolis Gavaises
Source: Polymer (article, 2023-09-16)
Field: Materials Science — Materials Chemistry

Multi-scale modelling of dilute viscoelastic liquids: Atomistic to mesoscale mapping of polymer solutions A framework predicting the rheological (storage and loss moduli, first normal stress coefficient, and relaxation time) and transport (viscosity, diffusivity) properties of non-Newtonian dilute polymer solutions at mesoscales (e.g. ∼ns to μs) from the atomistic-scale molecular behaviour is presented. More specifically, the rheological behaviour differences of OCP and PMA polymer solutions in PAO-2 oil are simulated using both atomistic molecular dynamics (MD) and many-body dissipative particle dynamics (mDPD) within a temperature range of 313–373 K. The simulation methodology described is able to distinguish itself from the standard DPD model by accurately reproducing the shear-thinning with high sensitivity, as seen in the atomistic MD simulations at high shear rates (e.g. 108−1013 s−1). It is shown that the model is well-suited to compute properties such as first normal stress differences and relaxation times that are difficult to estimate at atomistic scales due to the low signal-to-noise ratio. Moreover, the Schmidt numbers (>103) are predicted with high accuracy when compared with the values from atomistic-scale simulations. The proposed model is able to predict relaxation times of dilute polymer mixtures that are difficult to be obtained using state-of-the-art rheometers. Finally, it is found that the terminal relaxation time of PMA polymer chain does not vary monotonically as a function of temperature, unlike in the case of OCP; this is significant for describing viscoelastic behaviour at macroscales where satisfactory constitutive equations are not available. Viscoelasticity ; Dissipative particle dynamics ; Rheology ; Thermodynamics ; Materials science ; Polymer ; Thermal diffusivity ; Molecular dynamics ; Relaxation (psychology) ; Rheometer ; Statistical physics ; Viscosity ; Diffusion ; Chemistry ; Physics ; Computational chemistry ; Composite material Material Dynamics and Properties ; Rheology and Fluid Dynamics Studies ; Block Copolymer Self-Assembly
Authors: Patrick Melix | Randall Q. Snurr
Source: The Journal of Physical Chemistry C (article, 2023-08-01)
Field: Chemistry — Inorganic Chemistry

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal–Organic Framework MFU-4l The direct and selective conversion of methane to methanol can be considered a holy grail for catalysis research. In this work, we study a metal–organic framework known as MFU-4l, modified by design to include highly reactive iron-oxo species for the catalytic C–H bond activation of methane. We investigate the oxidation of methane and the further potential oxidation of the product methanol using N2O as an oxygen source and map the potential energy landscape of these reactions using density functional theory calculations. We show that the highest energy barrier encountered during the methane oxidation process is not the C–H bond breaking but the activation of the iron center by N2O. Furthermore, the potential energy landscape for the C–H bond activation exhibits a large, high-energy plateau region instead of a sharp transition state, thus differing from the traditional radical rebound mechanism. This insight offers interesting potential routes to enhance the catalytic activity of the catalyst, to hinder unwanted deactivation pathways, and to reduce the activity toward the over-oxidation of the product. Methane ; Anaerobic oxidation of methane ; Catalysis ; Chemistry ; Methanol ; Density functional theory ; Transition metal ; Activation energy ; Catalytic oxidation ; Photochemistry ; Oxidation state ; Metal ; Computational chemistry ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Zhe Yin | Ming Mei | Liang Chen | Jianhui Song | Sen Lin | Hongwei Gao | Jun Liu
Source: Microwave and Optical Technology Letters (article, 2023-01-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simple structured ultranarrow‐band metamaterial perfect absorber with dielectric‐dielectric‐metal configuration Abstract A simple structured ultranarrow‐band metamaterial perfect absorber (MPA) with dielectric‐dielectric‐metal configuration is studied both theoretically and experimentally. By optimizing the dielectric connectivity layer and metal substrate, the optimized simple structured ultranarrow‐band MPA is obtained. Theoretical simulation results show that the MPA exhibits single ultranarrow absorption peak at normal incidence and double ultranarrow absorption peaks at oblique incidence. The heat power density distributions of the optimized MPA are also calculated to depict the absorption mechanism. At last, we fabricate a MPA sample and measure its absorption spectra to make a further comparison. The experimental data are consistent with the theoretical ones. This novel method might be helpful to reduce the manufacture difficulty and cost of the ultranarrow‐band MPAs, and also to promote the development of applications of the ultranarrow‐band MPAs. Materials science ; Metamaterial ; Dielectric ; Absorption (acoustics) ; Optoelectronics ; Metamaterial absorber ; Absorption band ; Optics ; Tunable metamaterials ; Composite material ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic wave absorption materials
Authors: Elisabeth Hofer | Rosina Steininger
Source: Chemistry Teacher International (article, 2023-11-02)
Field: Chemistry — Physical and Theoretical Chemistry

Does it occur or not? – A structured approach to support students in determining the spontaneity of chemical reactions Abstract Thermodynamics is a central topic of chemistry as it holds a crucial role in understanding chemical processes. Due to its complexity, level of abstraction and amount of “mathematics”, chemical thermodynamics is one of the most challenging subjects resulting in a huge number of inappropriate conceptions. To determine whether a chemical reaction is spontaneous in a particular direction, students need to apply a huge amount of chemical knowledge when completing a complex, multi-step thinking process. In a Design-Based Research project, we developed “unmathematical” instructional material that aims at supporting students in accomplishing this demanding task. By providing a step-by-step instruction and incorporating scaffolding measures, students are guided through four successive tasks. The material was implemented in more than ten upper secondary chemistry classes and four teacher education courses and was proved to be proper for independent work, supporting students in connecting thermodynamics to basic chemical knowledge. Working on the material enables students to overcome barriers in the field of chemical thermodynamics and to successfully complete tasks in the area of thermodynamics and physical chemistry. Teachers can easily adapt the material to specific contents, levels, and teaching requirements. Further, the supportive material can be applied to offer differentiated and individualised learning paths. Abstraction ; Process (computing) ; Computer science ; Chemical thermodynamics ; Work (physics) ; Task (project management) ; Field (mathematics) ; Mathematics education ; Chemical equation ; Chemistry education ; Chemistry ; Thermodynamics ; Physical chemistry ; Mathematics ; Psychology ; Non-equilibrium thermodynamics ; Engineering ; Epistemology ; Physics Various Chemistry Research Topics ; Innovative Teaching and Learning Methods ; Science Education and Pedagogy
Authors: Bett Kipchumba | Augustine Kangogo Kulei | Josphat Igadwa Mwasiagi
Source: Cogent Engineering (article, 2023-04-12)
Field: Materials Science — Polymers and Plastics

The study and optimization of the hygroscopic properties of selected natural products with an aim of designing a sanitary pad suitable for low- and middle-income population This study came into consideration following reported cases of women and girls using unhygienic materials such as old towels to keep themselves dry during their menses. The materials can be improved in quality and usability. The polymer that replaced wood pulp is not environmentally friendly. Water hyacinth and maize stalks have proven high absorbency properties, which are from ancient and current research. The objective was to optimize the hydroscopic properties of maize stalk and water hyacinth pulp and subsequent use in the design of sanitary pad. The methodology was done according to the standard KS 507:2005. The process of extraction was done using the alkaline method, and rinsing was done to remove excess NaOH. The pulp was studied for hydroscopic properties that included the retention capacity, absorbency rate and moisture content followed by the design of the sanitary pad. The absorbency rate and the retention capacity of maize are 50% and 150 s, respectively. The absorbency properties of maize internal tissue pulp are high, and it is feasibly viable. The retention and moisture content indicate over 50% and 57%, respectively. Water hyacinth pulp has a high absorbency rate (106 s). Also, the water retention and moisture content of water hyacinth pulp is over 50% and 59%, respectively. Upon blending, the water retained and held, and absorption rate improved to 50% in 24 h, 50% (25 ml) and 2 min. The significance levels for absorbency were 15 ml to 40 ml per minute and it holds and retains up to 500 times its weight. Hyacinth ; Pulp (tooth) ; Pulp and paper industry ; Water content ; Population ; Moisture ; Absorption of water ; Mathematics ; Environmental science ; Materials science ; Chemistry ; Composite material ; Engineering ; Dentistry Natural Fiber Reinforced Composites
Authors: Hongshuo Huang | Rishikesh Magar | Changwen Xu | Amir Bariti Farimani
Source: arXiv (Cornell University) (preprint, 2023-08-30)
Field: Materials Science — Materials Chemistry

Materials Informatics Transformer: A Language Model for Interpretable Materials Properties Prediction Recently, the remarkable capabilities of large language models (LLMs) have been illustrated across a variety of research domains such as natural language processing, computer vision, and molecular modeling. We extend this paradigm by utilizing LLMs for material property prediction by introducing our model Materials Informatics Transformer (MatInFormer). Specifically, we introduce a novel approach that involves learning the grammar of crystallography through the tokenization of pertinent space group information. We further illustrate the adaptability of MatInFormer by incorporating task-specific data pertaining to Metal-Organic Frameworks (MOFs). Through attention visualization, we uncover the key features that the model prioritizes during property prediction. The effectiveness of our proposed model is empirically validated across 14 distinct datasets, hereby underscoring its potential for high throughput screening through accurate material property prediction. Computer science ; Property (philosophy) ; Artificial intelligence ; Lexical analysis ; Adaptability ; Transformer ; Natural language processing ; Visualization ; Informatics ; Data science ; Machine learning ; Engineering Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: K.H. Nikoghosyan | T.B. Khachatryan | E.A. Harutyunyan | D.M. Galstyan
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

ACCELERATION OF TRANSFORMER ARCHITECTURES ON JETSON XAVIER USING TENSORRT Transformer models have become a key component in many natural language processing and computer vision tasks. However, these models are often computationally intensive and require a lot of resources to run efficiently. To address this challenge, this study studies the use of TensorRT, an optimization library provided by NVIDIA, to accel-erate the inference speed of transformer models on Jetson Xavier NX, a low-power and high-performance embedded platform. This research demonstrates the significant impact of TensorRT optimization on transformer models. Specifically, we present two case studies: one involving a Transformer model for text-to-speech synthesis and another featuring a Vision Transformer model for image classification. In both cases, TensorRT optimization leads to substantial improve-ments in inference speed, making these models highly efficient for edge device deploy-ment. For the text-to-speech task, TensorRT optimization results in a remarkable 60% re-duction in inference time while decreasing memory usage by 17%. Similarly, for image classification, the Vision Transformer model experiences over a 60% increase in inference speed with a negligible 0.1% decrease in accuracy. This study not only showcases the prac-tical benefits of TensorRT but also highlights the potential for further optimization and deployment of transformer models on edge platforms. This demonstrates the potential of TensorRT to optimize transformer models, both in terms of performance and memory usage. This could have far-reaching implications for edge computing, allowing more appli-cations to be deployed on low-power devices. Transformer ; Acceleration ; Materials science ; Computer science ; Engineering ; Electrical engineering ; Physics ; Voltage ; Classical mechanics High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Power Systems Fault Detection
Authors: Benjamin Tawiah | Emmanuel Abankwah Ofori | Bin Fei
Source: Preprints.org (preprint, 2023-07-27)
Field: Chemistry — Spectroscopy

Scientometric Review of Sustainable Fire-Resistant Polysaccharide-Based Composite Aerogels Fire safety is a critical concern in various industries necessitating the development of sustainable and effective fire-resistant materials. Sustainable fire-resistant polysaccharide-based composite aerogels are regarded as innovative solutions in fire safety applications, and as such, research in this field has increased consistently over the past few years. Despite the plethora of literature on this important subject, only a few studies have attempted to map the global research of sustainable fire-resistant polysaccharide-based composite aerogels to identify the geospatial collaborative network and trend of research. This study utilizes a scientometric review of global trends in sustainable fire-resistant polysaccharide-based composite aerogels research between 2003–2023 by VOSviewer and biblioshiny to analyze co-author, co-word, co-citation, clusters, and geospatial map. A total of 234 bibliographic records from the Scopus database were analyzed to generate the study&amp;#039;s research power networks and geospatial map. The most significant contributions in sustainable fire-resistant polysaccharide-based composite aerogels comes from China, the United States, Australia, Canada, and India with records of 194, 20, 11, 9, and 8 respectively. The top five sources for articles in this area of research include ACS Applied Materials and Interfaces, Chemical Engineering Journal, Composite Engineering, ACS Sustainable Chemistry and Engineering, and Carbohydrate Polymers. The application of sustainable fire-resistant polysaccharide-based composite aerogels spans the engineering and construction fields. The versatility in the fabrication and customization allows for seamless integration into diverse applications. The article concludes by emphasizing the significance of sustainable fire-resistant polysaccharide-based composite aerogels as a promising advancement in fire safety technology, combining sustainability, fire resistance, versatility, and mechanical strength to address critical challenges in the field. This study provides readers with an extensive understanding of the salient research themes, trends, and patterns of sustainable fire-resistant polysaccharide-based composite aerogel research worldwide. Geospatial analysis ; Scopus ; Composite number ; Sustainable development ; Firefighting ; Construction engineering ; Engineering ; Materials science ; Geography ; Composite material ; Political science ; Remote sensing ; Cartography Aerogels and thermal insulation
Authors: Hasnae Chfii | Amal Bouich | Andreu Andrio | Joeluis Cerutti Torres | Bernabé Marí Soucase | Pablo Palacios | Mohammed Abd Lefdil | Vicente Compañ
Source: Preprints.org (preprint, 2023-07-19)
Field: Materials Science — Materials Chemistry

The Structural and Electrochemical Properties of CuCoO2 Crystalline Nanopowders and Thin Films: Conductivity Experimental Analysis and Insights from Density Functional Theory (DFT) Calculations A novel manufacturing process is presented for producing Nano powders and thin films of CuCoO2 (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite CuCoO2 samples were deposited onto transparent substrates through spray pyrolysis, forming innovative thin films with a Nano crystal powder structure. Prior to the transformation into thin films, CuCoO2 powder was first produced using a low-cost approach. The precursors for both powders and thin films were deposited onto glass surfaces using a spray pyrolysis process, and their characteristics were examined through X-ray diffraction, scanning electron microscopy, HR-TEM, UV-visible, and Electrochemical impedance spectroscopy (EIS) analyses was conducted to determine the conductivity in transversal direction of this groundbreaking material for solar cell applications. On the other hand, the sheet resistance of the samples was investigated using the four probe-method to obtain the sheet resistivity and them calculate the in plane conductivity of the samples. We also investigated the aging characteristics of different precursors with varying durations. The functional properties of CuCoO2 samples were explored by studying chelating agent and precursor solution aging periods. Resuming, this study thoroughly discusses the synthesis of delafossite powders and their conversion into thin films, which hold potential as hole transport layers in transparent optoelectronic devices. Delafossite ; Materials science ; Thin film ; Dielectric spectroscopy ; Chemical engineering ; Conductivity ; Scanning electron microscope ; Sheet resistance ; Nanotechnology ; Electrochemistry ; Composite material ; Oxide ; Metallurgy ; Physical chemistry ; Electrode ; Chemistry Copper-based nanomaterials and applications ; ZnO doping and properties ; Nanomaterials and Printing Technologies
Authors: Hwang Yi
Source: Civil Engineering and Architecture (article, 2023-02-10)
Field: Materials Science — Polymers and Plastics

A Sensitivity Analysis of Geometric Parameters of 4D-Printed Bidirectional Shape-Memory Composite in Architectural Façade Design The 4D-printable two-way shape memory effect (TWSME) is not well known to building engineering and architecture. To better understand the thermo-mechanical complexity of TWSME in building skin design, this paper investigates the parametric uncertainty in basic deformation of a rectangular façade surface module. To this end, a 4D-printed TWSME composite was prototyped by 3D-printing shape memory polymer (SMP, digital elastomers DM9850 and 9885) design with shape memory alloy (SMA) wires (Ni 55.5%-Ti 44.5%wt.) inserted. A simulation-based global sensitivity analysis was conducted on the maximum displacement and force of the composite through the homogenized 1D approximation of bending and material property change in four different phases. It was identified that the simplified simulation well predicted the actual maximum reversible displacement of ~3.5 mm with a sectional area ratio of SMP to SMA of ~105 between 30℃ and 65℃. Our findings indicate that sectional geometry of the bending part (width and height in the rectangle) and the intensity of the SMA pre-strain determined by a degree of fiber bending are the most critical factors to predict the maximum displacement and recovery force of TWSME. The potential building application of thermo-responsive phenomena contributes to extending smart material use in architecture and knowledge in making design decisions in self-shaping climate-adaptive building. Facade ; Sensitivity (control systems) ; Composite number ; Architectural design ; Geometric shape ; Geometric design ; Structural engineering ; Computer science ; Engineering ; Geometry ; Materials science ; Mathematics ; Composite material ; Architecture ; Electronic engineering ; Art Polymer composites and self-healing ; Advanced Materials and Mechanics ; Shape Memory Alloy Transformations
Authors: Yajiao Hao | Yu Lin | Keisuke Miyazawa | Shengrui Zhang | Mo Liu | Zhongqi Yu | Jun Liu | Yang Yu | Li Song | Shujue Xu | Takeshi Fukuma | Sean Xiao‐An Zhang | Minjie Li
Source: Angewandte Chemie International Edition (article, 2023-03-27)
Field: Materials Science — Biomaterials

Highly Stable Triangular Single‐Layer 2D Assemblies: Synthesis and Their Stimuli‐Responsive Elastic and Anisotropic Curling Synthesis of highly stable two-dimensional single-layer assemblies (SLAs) is a key challenge in supramolecular science, especially those with long-range molecular order and well-defined morphology. Here, thin (thickness <2 nm) triangular Au<sup>I</sup> -thiolate SLAs with high thermo-, solvato- and mechano- stability have been synthesized via a double-ligand co-assembly strategy. Furthermore, the SLAs show assembly-level elastic and anisotropic deformation responses to external stimuli as a result of the long-range anisotropic molecular packing, which provides SLAs with new application potentials in bio-mimic nanomechanics. Supramolecular chemistry ; Anisotropy ; Materials science ; Nanomechanics ; Deformation (meteorology) ; Layer (electronics) ; Nanotechnology ; Range (aeronautics) ; Chemical physics ; Curling ; Ligand (biochemistry) ; Structural stability ; Crystallography ; Chemistry ; Composite material ; Atomic force microscopy ; Receptor ; Physics ; Crystal structure ; Optics Supramolecular Self-Assembly in Materials ; Nanocluster Synthesis and Applications ; Supramolecular Chemistry and Complexes