jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fuying Zhang
Source: Advances in Materials Science and Engineering (article, 2022-08-28)
Field: Materials Science — Materials Chemistry

Modern Fiber Art Creation Based on Traditional Hakka Hand Tie-Dyeing Process Based on Carbon Nanotube Nanomaterials With the change of the times, modern fiber art has greatly changed and developed in the traditional technology. This artistic expression brings people richness in form and artistic language and is a kind of performance art between art and decoration. Modern fiber art is a part of life. With the change of living environment, people's things will also change, so if we want to adapt, we have to change appropriately. Molecular dynamics and calculation of resistance values are used to study the relationship between the length, cross section, and temperature of materials in carbon nanotube composites. Modern fibers are mainly made of composite materials such as carbon nanotubes. This paper mainly uses the repeated expansion of polymer carbon nanotube materials, uses the interaction between electrons and phonons as well as the interaction between phonons and phonons to test the thermal conductivity value and the curing regime of different composite materials at different stages, and in order to study the thermal conductivity of carbon nanotube composites, the relevant data in the model are set to a unified packing density system and melting point, uses the temperature of 280 K and 320 K to normalize the composite materials, and explores the change law of the heat flow correlation function and the thermal conductivity. It can be seen from the experimental data that the heat flow correlation function changes with time and gradually becomes stable and finally fluctuates around 0, which means that the model is in a stable state and the scheme is feasible. With the development of the times, fiber art has various forms of expression, and this art is expected to shine in all walks of life. Materials science ; Carbon nanotube ; Composite material ; Thermal conductivity ; Phonon ; Nanotube ; Composite number ; Thermal ; Nanotechnology ; Thermodynamics ; Condensed matter physics Carbon Nanotubes in Composites ; Polydiacetylene-based materials and applications
Authors: Minaam Qamar | Matous Mrovec | Yury Lysogorskiy | Anton Bochkarev | Ralf Drautz
Source: arXiv (Cornell University) (preprint, 2022-10-17)
Field: Materials Science — Materials Chemistry

Atomic cluster expansion for quantum-accurate large-scale simulations of carbon We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of important carbon structures at extended volume and energy range, computed using density functional theory (DFT). Rigorous validation reveals that ACE predicts accurately a broad range of properties of both crystalline and amorphous carbon phases while being several orders of magnitude more computationally efficient than available machine learning models. We demonstrate the predictive power of ACE on three distinct applications, brittle crack propagation in diamond, evolution of amorphous carbon structures at different densities and quench rates and nucleation and growth of fullerene clusters under high pressure and temperature conditions. Nucleation ; Carbon fibers ; Cluster (spacecraft) ; Materials science ; Amorphous carbon ; Diamond ; Range (aeronautics) ; Amorphous solid ; Density functional theory ; Statistical physics ; Parameterized complexity ; Cluster expansion ; Atomic units ; Algorithm ; Computer science ; Thermodynamics ; Physics ; Computational chemistry ; Chemistry ; Quantum mechanics ; Crystallography ; Metallurgy ; Composite material Diamond and Carbon-based Materials Research ; Machine Learning in Materials Science ; High-pressure geophysics and materials
Authors: Risfidian Mohadi | Novie Juleanti | Neza Rahayu Palapa | Nurlisa Hidayati | Aldes Lesbani
Source: Journal of Ecological Engineering (article, 2022-01-30)
Field: Materials Science — Materials Chemistry

Development of Renewable Material Hydrochar-Based CaAl Layered Double Hydroxide to Overcome Methyl Red Dyes Contaminant The preparation of the CaAl/HC composite was carried out with a supporting material in the form of hydrochar from duku skin. The success of the preparation was demonstrated by XRD, FT-IR, and BET analysis. The diffractogram of CaAl/HC showed diffraction peaks at 2 = 10.16 (003), 18.0 (002), 20.15 (006) and 65.4 (110). The diffraction showed similarity to diffraction in CaAl and hydrochar double layer hydroxyl. The FT-IR spectrum of CaAl/HC also showed similarity to the CaAl/HC double layer hydroxyl at 3448, 1635, and 1381 cm -1 . The characteristic spectrum of the hydrochar also appeared in CaAl/HC at 20.15. BET analysis showed an increase in the surface area of CaAl/HC before modification of 11.842 m 2 /g and increased to 22.635 m 2 /g of CaAl/HC. The ability of CaAl/HC as an adsorbent is determined through several parameters including selectivity, regeneration, isotherm, and thermodynamics. The results of dye selectivity showed that CaAl/HC was more likely to absorb MR dyes in a mixture of dyes (DG, MO, PR, MR, CR, and DR). The regeneration results showed the ability of CaAl/ HC which lasted up to 73.26% in the fifth cycle. Layered double hydroxides ; Hydroxide ; Renewable energy ; Chemistry ; Waste management ; Materials science ; Chemical engineering ; Pulp and paper industry ; Environmental chemistry ; Organic chemistry ; Ecology ; Engineering Layered Double Hydroxides Synthesis and Applications ; Catalytic Processes in Materials Science ; Industrial Gas Emission Control
Authors: Jifeng Sun | Farhad Gharagheizi | Hanjun Fang | Peter I. Ravikovitch | David S. Sholl
Source: The Journal of Physical Chemistry C (article, 2022-12-30)
Field: Chemistry — Inorganic Chemistry

Development of Porous Crystalline Materials for Selective Binding of O<sub>2</sub> from Air Porous materials that take advantage of different chemisorptive behaviors of O2 and N2 could be an effective alternative to approaches based on physisorption for this important separation. Recently, the tetra-nuclear cobalt complex [(Co(III)2(bpbp)O2)2bdc](PF6)4 (CSD code: GAMVIB; bpbp– = 2,6-bis(N,N-bis(2-pyridylmethyl)aminomethyl)-4-tert-butylphenolato; bdc2– = 1,4-benzenedicarboxylato) was shown to have potential for O2/N2 separations based on this concept. This observation raises the question of what other known materials have similar properties. In this study, we combine structure screening with a high-throughput periodic density functional theory (DFT) workflow to investigate O2 and N2 adsorption in materials from validated crystal structure databases (e.g., CoRE-MOF database and CSD database). These calculations identify multiple materials that have similar di-Co clusters to GAMVIB that are predicted to selectively bind O2 over N2, and suggest design rules that can be used to tune the O2 and N2 affinities in materials of this kind. Physisorption ; Density functional theory ; Adsorption ; Chemistry ; Tetra ; Cobalt ; Porous medium ; Computational chemistry ; Database ; Porosity ; Materials science ; Physical chemistry ; Computer science ; Inorganic chemistry ; Organic chemistry ; Medicinal chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Inorganic Fluorides and Related Compounds
Authors: Jesús Valdés‐Hernández | Jorge Luis Domínguez‐Juárez | R. Nava | A. Cuán | Carlos M. Cortés-Romero
Source: Revista Mexicana de Física (article, 2022-02-22)
Field: Materials Science — Materials Chemistry

Geometry Optimization for Multi-Inlet Vortex Photoreactor for CO2 Reduction Process optimization of multiphase chemical and/or photochemical reactor means a challenge not only at laboratory scale but also while scaling-up is intended towards industrial applications. Using computational tools, such as Computational Fluid Dynamics, is essential to assess transport limitations of the heterogeneous process to verify the kinetic regime while the reaction and the reactor engineering are studied. Computational Fluid Dynamics, together with Genetic Algorithms, has been currently applied to verify fluid behavior and turbulence. The latter device has been self-designed and is planned to be constructed for CO2 reduction. The results of the Computational Fluid Dynamics simulations are presented and discussed, in order to optimize reactor operation of a multi-inlet vortex photoreactor. By considering the catalytic particle features, the residence time distribution in the multi-inlet photoreactor has been verified and optimized. Computational fluid dynamics ; Inlet ; Vortex ; Reduction (mathematics) ; Turbulence ; Scaling ; Mechanics ; Chemical reaction engineering ; Residence time (fluid dynamics) ; Residence time distribution ; Computer science ; Process (computing) ; Materials science ; Physics ; Mechanical engineering ; Catalysis ; Flow (mathematics) ; Chemistry ; Geometry ; Engineering ; Mathematics Catalytic Processes in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Gas Dynamics and Kinetic Theory
Authors: Prajay Patel | Zheng Feng Lu | Mehrafshan G. Jafari | Cristina Hernandez-Prieto | Pavel Zatsepin | Daniel J. Mindiola | David M. Kaphan | Massimiliano Delferro | A. Jeremy Kropf | Cong Liu
Source: ChemRxiv (preprint, 2022-03-25)
Field: Materials Science — Materials Chemistry

Integrated Experimental and Computational K-edge XANES Analysis of Vanadium Catalysts X-ray Absorption Near-Edge Structure (XANES) spectroscopy is a powerful tool to reveal key structural and electronic features of isolated catalytic sites, yet insights into molecular structure and more detailed orbital analysis through a combination of experimental and computed XANES analysis are necessary for accurate interpretation of the spectra, especially when significant heterogeneity exits among the catalytic sites. Herein, we present an integrated computational and experimental strategy to determine both primary and secondary bonding interactions within the XANES pre-edge region for organovanadium complexes, which was developed using a series of well-defined molecular vanadium complexes and then applied to the characterization of a supported organovanadium olefin hydrogenation catalyst. Time-dependent density functional theory is used to predict the energy of pre-edge XANES features for a series of vanadium complexes with a variety of oxidation states and local coordination environments. A calibration scheme incorporating different density functionals and basis sets is established, resulting in an optimized scheme that accurately predicts pre-edge energies with a mean absolute error of 0.40 eV. Second-shell coordination (e.g., V---V) effects within XANES are identified through the analysis of the computed dominant orbital contributions for multi-vanadium complexes. Orbital analysis also provided confirmation that the vanadium-hydride formation combined with the heterogeneity of the catalytic active species in olefin hydrogenation caused the energy shift and broadening of the pre-edge peak after hydrogen treatment of the silica-supported organovanadium pre-catalyst. This work further elucidates computational XANES simulations and techniques potentially guiding characterization in surface organometallic chemistry. XANES ; Vanadium ; Density functional theory ; Catalysis ; Chemistry ; Olefin fiber ; Characterization (materials science) ; Materials science ; Computational chemistry ; Spectroscopy ; Chemical physics ; Physical chemistry ; Inorganic chemistry ; Nanotechnology ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Fernando G. Echeverrigaray | Fernando Álvarez
Source: Frontiers in Chemical Engineering (article, 2022-08-31)
Field: Materials Science — Materials Chemistry

Searching guidelines for scalable and controllable design of multifunctional materials and hybrid interfaces: Status and perspective The urgent need to address the global sustainability issues that modern society is currently facing requires the development of micro and nanotechnologies, which rely largely on functional materials. Beyond studies focused solely on low-dimensional materials, broader research related to multifunctionality has shown that the major efforts to meet these criteria for new electronic, photonic, and optoelectronic concepts, particularly to achieve high-performance devices, are still challenging. By exploiting their unique properties, a comprehensive understanding of the implications of research for the synthesis and discovery of novel materials is obtained. The present article encompasses innovation research as an alternative optimization and design for sustainable energy development, bridging the scaling gap in atomically controlled growth in terms of surface heterogeneity and interfacial engineering. In addition, the corresponding research topics are widely regarded as a scientometric analysis and visualization for the evaluation of scientific contributions into the early 20 years of the 21st century. In this perspective, a brief overview of the global trends and current challenges toward high-throughput fabrication followed by a scenario-based future for hybrid integration and emerging structural standards of scalable control design and growth profiles are emphasized. Finally, these opportunities are unprecedented to overcome current limitations, creating numerous combinations and triggering new functionalities and unparalleled properties for disruptive innovations of Frontier technologies. Nanotechnology ; Scalability ; Computer science ; Bridging (networking) ; Sustainability ; Data science ; Perspective (graphical) ; Systems engineering ; Management science ; Risk analysis (engineering) ; Engineering ; Materials science ; Business 2D Materials and Applications ; MXene and MAX Phase Materials ; Electronic and Structural Properties of Oxides
Authors: Patrik Nilsson | Åsa Engström | Joice Jaqueline Kaschuk | Jaana Vapaavuori | Arvid Larsson | Tíffany Abitbol
Source: Frontiers in Molecular Biosciences (article, 2022-11-04)
Field: Materials Science — Biomaterials

Design of experiments to investigate multi-additive cellulose nanocrystal films Cellulose nanocrystal (CNC) suspensions can self-assemble into chiral nematic films upon the slow evaporation of water. These films are brittle, as indicated by their fracturing instead of plastically deforming once they are fully elastically deformed. This aspect can be mediated to some extent by plasticizing additives, such as glucose and glycerol, however, few reports consider more than one additive at a time or address the influence of additive content on the homogeneity of the self-assembled structure. In this work, design of experiments (DoE) was used to empirically model complex film compositions, attempting to relate additive concentrations in dilute suspension to film properties, and to understand whether outcome specific predictions are possible using this approach. We demonstrate that DoE can be used to predict film properties in multi-additive systems, without consideration given to the different phenomena that occur along the drying process or to the nature of the additives. Additionally, a homogeneity metric is introduced in relation to chiral nematic organization in CNC films, with most of the additive-containing compositions in this work found to reduce the homogeneity of the self-assembly relative to pure CNC films. Homogeneity (statistics) ; Nanocrystal ; Materials science ; Cellulose ; Liquid crystal ; Brittleness ; Chemical engineering ; Nanotechnology ; Polymer ; Composite material ; Computer science Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Lignin and Wood Chemistry
Authors: Tanish Sathish
Source: Biomedical Journal of Scientific & Technical Research (article, 2022-09-28)
Field: Materials Science — Biomaterials

"Advances in Magnetic Nanoparticles for Biomedical Applications" Magnetic nanoparticles have emerged as an extensive array of functional nanomaterials with unique chemical and physical characteristics.The physical background of these magnetic nanoparticles lies in the interaction with an external magnetic field.Magnetic nanoparticles (MNPs), when used in conjunction with an external magnetic field and magnetizable grafts, allow particles to be delivered to a specific target region, fixed at the local site while the drug is released, and acted locally.Magnetic nanoparticles (MNPs) have gained much attention due to their unique properties that are extremely useful in therapeutic fields such as MRI, drug delivery, heat, magnetic particle imaging (MPI), and contrast enhancement agents.The current study includes a short description of biomagnetic nanostructures, magnetic nanoparticle production techniques, and biomedical applications.Finally, a future view of magnetic nanoparticles in biomedicine is also discussed. Magnetic nanoparticles ; Nanoparticle ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles
Authors: Hesham Alhumade | Hegazy Rezk
Source: Metals (article, 2022-02-24)
Field: Materials Science — Materials Chemistry

An Accurate Model of the Corrosion Current Density of Coatings Using an Adaptive Network-Based Fuzzy Inference System Corrosion resistance coating is fabricated using epoxy/glass flake (E/GF) composites and is utilized to prolong the lifespan of cold-rolled steel (CRS) metal substrates. An in situ synthesis approach was adopted to prepare the composite coating at different levels of synthesis parameters, including a load of filler and coating thickness. In addition, this work shows the effects of the chemical functionalization of the filler on the corrosion protection property of the epoxy/functional glass flake (E/FGF) composite coatings. The effects of the modification of the filler, as well as the other synthesis parameters, on the corrosion resistance property are evaluated using a potentiodynamic polarization technique. Here, the corrosion resistance property is evaluated based on the observed current density. The primary goal of this work is to present an accurate model of corrosion current density (CCD). By using measured data, a precise model, which simulates the corrosion resistance properties of the coatings, has been created by an adaptive network-based fuzzy inference system (ANFIS) in terms of glass flake loading, chemical functionalization, and coating thickness. The obtained results revealed good agreement between ANFIS-based modelling and the measured dataset. The root mean square errors of the prediction model were 8.1391 × 10−8 and 0.0104 for training and testing, respectively. The coefficient of determination (R2) values of the ANFIS output were found to be 1.0 and 0.9997 for training and testing, respectively. To prove the superiority of the ANFIS-based model of CCD, the achieved results were compared with an analysis of variance (ANOVA). ANOVA utilizes a linear regression approach to get the model. Thanks to ANFIS, compared with ANOVA, the values of R2 are increased by 10% and 18.6% for the training and testing phases, respectively. Finally, the accuracy of the ANFIS model of corrosion current density is validated experimentally. Materials science ; Corrosion ; Coating ; Adaptive neuro fuzzy inference system ; Epoxy ; Composite material ; Composite number ; Filler (materials) ; Surface modification ; Fuzzy logic ; Computer science ; Chemical engineering ; Fuzzy control system ; Artificial intelligence Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Conducting polymers and applications
Authors: Junfang Hao | Min He | Bin Liu | Jianhui Yang
Source: Chemosensors (article, 2022-09-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Solvent Effect on the Synthesis of Oleylamine Modified Au Nanoparticles and Their Self-Assembled Film for SERS Substrate The preparation and self-assembling of monodisperse gold nanoparticles (Au NPs) is of great significance for its SERS application. According to the oleylamine-reduced method, oleylamine (OAm) serves as the reducing agent and stabilizing agent, and the effects of different reaction parameters such as solvent and temperature on the size and dispersity of Au NPs have been evaluated. The Au NPs synthesized with toluene as the solvent have the best dispersity and narrowest particle size distribution with adjustable sizes. The particle size gradually increases with the increase in reaction temperature. The highly ordered self-assembly film of Au NPs was employed as surface-enhanced Raman scattering (SERS) substrate for the probing molecule of rhodamine 6G. The Au substrate exhibits excellent spatial uniformity and SERS reproducibility, which indicates its practicability as a substrate. This study provides a simple synthesis strategy of highly ordered monodispersed Au NPs, which can serve as a SERS substrate with excellent spatial uniformity and SERS re-producibility. Oleylamine ; Dispersity ; Rhodamine 6G ; Materials science ; Substrate (aquarium) ; Nanoparticle ; Nanotechnology ; Solvent ; Raman scattering ; Chemical engineering ; Particle size ; Raman spectroscopy ; Molecule ; Polymer chemistry ; Chemistry ; Organic chemistry ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Nanocluster Synthesis and Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Usman Armaya’u | Marinah Mohd Ariffin | Saw Hong Loh | Wan Mohd Afiq Wan Mohd Khalik | Hanis Mohd Yusoff
Source: Preprints.org (preprint, 2022-12-23)
Field: Chemistry — Analytical Chemistry

Evaluation of Terbutaline Adsorption from Aqueous Medium by Mechanically Generated [Cu (INA)2]-MOF Metal-Organic Framework and its Modified Magnetic Composite ([Cu (INA)2]-MOF@Fe3O4) Mechanochemical production of copper (II) isonicotinate Metal-Organic Framework ([Cu (INA)2]-MOF) and its modified magnetic iron composite ([Cu (INA)2]-MOF@Fe3O4]) allowed for the adsorptive removal of Terbutaline from water. A variety of characterization techniques, including Fourier, transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), X-ray diffraction (XRD), and scanning electron microscopy (SEM), were used to elucidate the distinct chemical and morphological features of the two advanced materials. The optimal adsorption conditions were determined by investigating a wide range of adsorption-related variables, including contact time, initial Terbutaline concentration, adsorbent dosages pH, and temperature. The chemistry involved in the adsorption process between the adsorbents and the adsorbate molecules was evaluated using the best-fitting models, such as kinetics, isotherms, and thermodynamics, and the regeneration study was performed to evaluate the adsorbents' reusability. Incredibly maximum adsorption capacities (Qmax) of 1667 and 2500 mg L-1 were attained within 40 minutes under alkaline pH 11 by the [Cu (INA)2]-MOF and the [Cu (INA)2]-MOF@Fe3O4, respectively. The adsorbents have been proven to be good for the adsorption of Terbutaline as a priority pollutant in an aqueous solution, with pseudo-first order and Langmuir as the best-fitting models for the kinetic and isotherm models respectively. Adsorption ; Thermogravimetric analysis ; Aqueous solution ; Metal-organic framework ; Langmuir adsorption model ; Fourier transform infrared spectroscopy ; Langmuir ; Materials science ; Chemical engineering ; Copper ; Scanning electron microscope ; Composite number ; Chemistry ; Inorganic chemistry ; Nuclear chemistry ; Organic chemistry ; Composite material Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors