jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yasmine S. Al-Hamdani | Andrea Zen | Dario Alfè
Source: arXiv (Cornell University) (preprint, 2023-08-29)
Field: Materials Science — Materials Chemistry

Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use as current storage methods are energy intensive. Among different storage methods, physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative - particularly thanks to tuneable lightweight nanomaterials and high throughput screening methods. Nonetheless, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging and reference information is scarce despite the proliferation of works predicting hydrogen adsorption. In this work, we focus on Li, Na, Ca, and K, decorated graphene sheets as substrates for hydrogen adsorption and compute the most accurate adsorption energies available to date using quantum diffusion Monte Carlo (DMC). Building on our previous insights at the density functional theory (DFT) level, we find that a weak covalent chemisorption of molecular hydrogen, known as Kubas binding, is feasible on Ca decorated graphene according to DMC, in agreement with DFT. This finding is in contrast to previous DMC predictions of the 4H$_2$/Ca$^+$ gas cluster where chemisorption is not favoured. However, we find that the adsorption energy of hydrogen on metal decorated graphene according to a widely-used DFT method is not fully consistent with DMC and the discrepancies are not systematic. The reference adsorption energies reported herein can be used to find better work-horse methods for application in large-scale modelling of hydrogen adsorption. Furthermore, the implications of this work affect strategies for finding suitable hydrogen storage materials and high-throughput methods. Chemisorption ; Hydrogen storage ; Graphene ; Physisorption ; Hydrogen ; Density functional theory ; Adsorption ; Materials science ; Chemical physics ; Nanomaterials ; Nanotechnology ; Chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry Hydrogen Storage and Materials ; Advanced Chemical Physics Studies ; Boron and Carbon Nanomaterials Research
Authors: A. S. Makarov | G.V. Afonin | Р. А. Кончаков | В. А. Хоник | J.C. Qiao | Alexander N. Vasiliev | Н. П. Кобелев
Source: arXiv (Cornell University) (preprint, 2023-08-03)
Field: Materials Science — Materials Chemistry

Dimensionless parameter of structural ordering and excess entropy of metallic and tellurite glasses Using a notion on the excess entropy of glass with respect to the counterpart crystal, we introduce a simple dimensionless order parameter $ξ$, which changes from $ξ\rightarrow 0$ to $ξ\rightarrow 1$. The former case corresponds to a strongly disordered liquid-like structure while the latter situation describes a highly ordered crystal-like glass. This approach is applied to 13 metallic and 2 tellurite glasses. We found that $ξ$ is strongly sensitive to structural state and/or chemical composition. It can be also used for a comparison of the order in glasses belonging to different classes and appear to represent a new way of structural analysis. Dimensionless quantity ; Thermodynamics ; Amorphous metal ; Entropy (arrow of time) ; Metal ; Order (exchange) ; Materials science ; Statistical physics ; Condensed matter physics ; Physics ; Chemistry ; Crystallography ; Metallurgy ; Amorphous solid Material Dynamics and Properties ; Phase-change materials and chalcogenides ; Theoretical and Computational Physics
Authors: Iwan Susanto | Adil Juira Jamhary | Sulaksana Permana
Source: Technology Transfer fundamental principles and innovative technical solutions (article, 2023-11-29)
Field: Materials Science — Materials Chemistry

Study on the composite structure of cobalt-free oxides as cathodes for intermediate temperature solid oxide fuel cells (IT-SOFCs) Summary: Solid Oxide Fuel Cells (SOFCs) represent a promising technology for efficient and clean energy conversion. This study focuses on the design and development of a novel cathode material for SOFCs, specifically exploring the use of a free-cobalt cathode within a composite structure. Investigating the structure of cobalt-free composites of Ba0.5Sr0.5FeO3-δ (BSF) and Ba0.5Sr0.5Fe0.8B0.2O3-δ (B=Cu, Zn) (BSFB) have been prepared and evaluated as cathodes for IT-SOFCs. The solid-state reaction was employed for generating and modifying the composite structure of the model system. The decomposition reaction and the formation of perovskite structure have been observed using thermal gravimetric analysis and X-ray diffraction. The study encompasses experimental procedures, data processing using GSAS software, and the application of the Rietveld method to achieve precise analysis results. Rietveld analysis outcomes offer intricate details about the crystal structure, encompassing crystal unit parameters, and scale factors. The solid-state reaction led to the reduction in the weight of the composite during the heating process. The decomposition reaction of oxides was generated between 650 to 950 oC. The average of total weight loss during the period treatment was achieved up to 18 % and the perovskite phase formed in the composite structure. A single-phase perovskite from a cubic structure with space group Pm-3m was demonstrated by all composite’s models. The lattice parameter and a unit cell volume were obtained from the model system of BSF, BSFC and BSFZ, respectively. This study explores the potential development of SOFCs technology with the hope of making a positive contribution to advancing clean and sustainable energy solutions in the future Materials science ; Rietveld refinement ; Perovskite (structure) ; Cathode ; Oxide ; Solid oxide fuel cell ; Thermogravimetric analysis ; Cobalt ; Crystal structure ; Composite number ; Chemical engineering ; Cobalt oxide ; Thermal decomposition ; Composite material ; Metallurgy ; Anode ; Crystallography ; Physical chemistry ; Chemistry ; Electrode Advancements in Solid Oxide Fuel Cells ; X-ray Diffraction in Crystallography ; Metallurgical Processes and Thermodynamics
Authors: Alexei А. Belik | Ran Liu | Andreas Dönni | Masahiko Tanaka | Kazunari Yamaura
Source: Materials (article, 2023-02-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ferrimagnetic Ordering and Spin-Glass State in Diluted GdFeO3-Type Perovskites (Lu0.5Mn0.5)(Mn1−xTix)O3 with x = 0.25, 0.50, and 0.75 ABO<sub>3</sub> perovskite materials with small cations at the A site, especially those with ordered cation arrangements, have attracted a great deal of interest because they show unusual physical properties and deviations from the general characteristics of perovskites. In this work, perovskite solid solutions (Lu<sub>0.5</sub>Mn<sub>0.5</sub>)(Mn<sub>1-<i>x</i></sub>Ti<i><sub>x</sub></i>)O<sub>3</sub> with <i>x</i> = 0.25, 0.50, and 0.75 were synthesized by means of a high-pressure, high-temperature method at approximately 6 GPa and approximately 1550 K. All the samples crystallize in the GdFeO<sub>3</sub>-type perovskite structure (space group <i>Pnma</i>) and have random distributions of the small Lu<sup>3+</sup> and Mn<sup>2+</sup> cations at the A site and Mn<sup>4+/3+/2+</sup> and Ti<sup>4+</sup> cations at the B site, as determined by Rietveld analysis of high-quality synchrotron X-ray powder diffraction data. Lattice parameters are <i>a</i> = 5.4431 Å, <i>b</i> = 7.4358 Å, <i>c</i> = 5.1872 Å (for <i>x</i> = 0.25); <i>a</i> = 5.4872 Å, <i>b</i> = 7.4863 Å, <i>c</i> = 5.2027 Å (for <i>x</i> = 0.50); and <i>a</i> = 5.4772 Å, <i>b</i> = 7.6027 Å, <i>c</i> = 5.2340 Å (for <i>x</i> = 0.75). Despite a significant dilution of the A and B sublattices by non-magnetic Ti<sup>4+</sup> cations, the <i>x</i> = 0.25 and 0.50 samples show long-range ferrimagnetic order below <i>T</i><sub>C</sub> = 89 K and 36 K, respectively. Mn cations at both A and B sublattices are involved in the long-range magnetic order. The <i>x</i> = 0.75 sample shows a spin-glass transition at <i>T</i><sub>SG</sub> = 6 K and a large frustration index of approximately 22. A temperature-independent dielectric constant was observed for <i>x</i> = 0.50 (approximately 32 between 5 and 150 K) and for <i>x</i> = 0.75 (approximately 50 between 5 and 250 K). Ferrimagnetism ; Materials science ; Condensed matter physics ; Magnetization ; Physics ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advanced Condensed Matter Physics
Authors: Irena Efremenko | Jan M. L. Martin
Source: Israel Journal of Chemistry (article, 2023-04-19)
Field: Chemistry — Organic Chemistry

C−H Bond Activation in Ru‐Catalyzed Reactions of Arenes with Olefins: Theoretical Insights into Hydroarylation and Oxidative Coupling Mechanisms Abstract A detailed mechanistic density functional theory (DFT) and coupled cluster study of C sp² −H activation in benzene and methyl acrylate by the catalyst RuCl m (CO) n (m=2,3; n=0–4) is presented. We trace the entire reaction pathways from the precursor to the active form of the catalysts followed by catalytic hydroarylation and oxidative coupling reactions. Our results reveal that both computational methods provide very similar qualitative pictures, but only the coupled cluster DLPNO‐CCSD(T 1 ) results are quantitatively consistent with experiment. At the latter level of theory, the Ru(II) and Ru(III) catalyst precursors transform into the same active form of the catalyst, which explains the experimental results. Oxidative addition is extremely endergonic, especially in the presence of CO. Oxidative hydrogen migration (OHM) occurs in complexes with a low Ru coordination number and leads to olefine hydroarylation. Strongly bound carbonyl ligands suppress this interaction. Concerted metalation‐deprotonation (CMD) of the aromatic C−H bond and σ‐bond metathesis mechanisms of catalyst regeneration do not involve Ru−H bonding and form the energetically favorable catalytic cycle of the oxidative coupling reaction. The key interaction in CMD mechanisms consists of proton abstraction by an inner‐sphere Cl‐anion. Carbonyl ligands facilitate CMD by weakening the Ru−Cl bond. An excess of CO slows the interaction by leading to replacement of the reactants in the Ru coordination sphere. Chemistry ; Catalytic cycle ; Catalysis ; Oxidative addition ; Deprotonation ; Oxidative coupling of methane ; Density functional theory ; Metalation ; Medicinal chemistry ; Photochemistry ; Coordination sphere ; Metathesis ; Computational chemistry ; Stereochemistry ; Ion ; Organic chemistry ; Polymerization Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions
Authors: Hassaan Ahmad Butt | Dmitry V. Krasnikov | Vladislav A. Kondrashov | Albert G. Nasibulin
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Single-walled carbon nanotube interactions with carbon nanotube fibers in a polymer matrix : 2D . - -. . Carbon nanotube ; Materials science ; Carbon nanotube metal matrix composites ; Nanotube ; Polymer ; Matrix (chemical analysis) ; Nanotechnology ; Carbon nanotube actuators ; Composite material ; Optical properties of carbon nanotubes Carbon Nanotubes in Composites ; Nanotechnology research and applications
Authors: Anastasia E. Goldt | Polina M. Kalachikova | Albert G. Nasibulin
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Selective extraction of small diameter single-walled carbon nanotubes by aqueous solution of riboflavin ! : 2D . - -. . . , , , - " " , . , Carbon nanotube ; Aqueous solution ; Riboflavin ; Extraction (chemistry) ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Chromatography ; Organic chemistry Carbon Nanotubes in Composites
Authors: Anastasia E. Goldt | Polina M. Kalachikova | Sergey A. Dozmorov | Yu. G. Gladush | Albert G. Nasibulin
Source:  (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Photoluminescence enhancement from Single-Walled Carbon Nanotubes covered by SiO2 : 2D . - -. . Photoluminescence ; Carbon nanotube ; Materials science ; Optoelectronics ; Carbon fibers ; Nanotechnology ; Chemical engineering ; Composite material ; Engineering Carbon Nanotubes in Composites ; Silicon Nanostructures and Photoluminescence ; Gas Sensing Nanomaterials and Sensors
Source: Communications Chemistry (article, 2023-01-13)
Field: Chemistry — Physical and Theoretical Chemistry

Q&amp;A with Editorial Board Member Professor Jun Lu Professor Jun Lu talks about the driving force for his career pathway and his academic journey from chemical physics to materials science and electrochemistry, as well as his experience of being an Editorial Board Member for Communications Chemistry. Editorial board ; Medicine ; Library science ; Computer science Various Chemistry Research Topics ; Inorganic and Organometallic Chemistry ; Synthesis and Properties of Aromatic Compounds
Authors: Ayşe Başak Çakmen | Samir Abbas Ali Noma | Canbolat Gürses | Süleyman Köytepe | Burhan Ateş | İsmet Yılmaz
Source: Nanofabrication (article, 2023-12-18)
Field: Materials Science — Biomaterials

Fabrication and characterization of high molecular mass tmpe-based polyurethane wound dressing materials containing allantoin and gentamicin by electrospinning In this study, biocompatible, antibacterial and high mechanical strength polyurethane-based wound dressing materials were prepared by using the electrospinning technique. In addition, allantoin and gentamicin which will contribute to wound healing, were incorporated into these fiber materials. Polyurethane structures containing trimethylolpropane ethoxylate (TMPE) with 2 different molecular weights were synthesized. TMPE-based polyurethanes/polycaprolactone (1:3) blends were also prepared by adding 1% gentamicin and 10% allantoin and they were knitted by the electrospinning method and turned into a wound dressing material. After this stage, chemical structure, morphological, thermal and mechanical properties, flexibility, antibacterial effect, in vitro biocompatibility, cell adhesion tests, allantoin release level, and biodegradability of the prepared wound dressing materials were performed. The prepared fiber materials exhibited antibacterial properties and 80% cell viability, approximately. In addition, the obtained wound dressing materials showed high mechanical strength and ideal gas permeability. For this reason, it offers an ideal alternative for closing wounds. Polyurethane ; Electrospinning ; Allantoin ; Fabrication ; Gentamicin ; Materials science ; Characterization (materials science) ; Composite material ; Chemistry ; Nanotechnology ; Antibiotics ; Polymer ; Chromatography ; Medicine ; Pathology ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Silk-based biomaterials and applications
Authors: Zuzanna Jadwiga Andrzejewska | Wisut Kaewsakul | Raymond Zeeman | Louis A.E.M. Reuvekamp | Anke Blume
Source: University of Twente Research Information (article, 2023-11-01)
Field: Materials Science — Polymers and Plastics

Impact of silica on tire tread:Examining the effect of different silica types, which have become increasingly used in tire production, on the resulting tread rubber Tread ; Natural rubber ; Compression (physics) ; Elastomer ; Filler (materials) Polymer Nanocomposites and Properties ; Railway Engineering and Dynamics ; Lubricants and Their Additives
Authors: L Duyn | L Th | Phng Tho | Nguyn Hng | Mai Vn Tin | Nguyn Th | Kim Phng | V L | Minh Th | Nguyn Hu | t | Thu Hi Zn | Hiu | Thu Hi Km t | Gian in Phn | : T Kha | Hp Haloysit | Ph Ion Zn | Hp Ph | Zn 2+ | Khoa Khoa | Trng i Hc M -a Cht | Khoa Mi | Mi Trng | H Ni | Lp 11e Kha 54 | Trng Thpt | Chuyn Ngoi | Hi-Tech Ceae | Trung Tm Phn | Th Nghim Cng Ngh Cao | Khoa Cng Ngh Ha | Hc Cng | D Doan | T Nguyen | S Cu | T Le | V Dao | N Dang | H Bui | T Vo | V Phan | M Do | H Nguyen | Q Luong | M Paulina | M Jakub | N Danyliuk | J Tomaszewska | T Tatarchuk | I Anastopoulos | A Mittal | M Usman | J Mittal | G Yu | A Nez-Delgado | M Kornaros | A Asiri | P Sowmya | Sivakrishna Prakash | Abraham Joseph | E Valds-Rodrguez | D Mendoza-Castillo | H Reynel-vila | I Aguayo-Villarreal | A Bonilla-Petriciolet | H Syeda | I Sultan | K Razavi | P-S Yap | M Nguyen | Q Nguyen | T Pham | T Hoang | C Do | T Tran | D Ngo | M Matsukawa | M Okajima | T Kaneko | K Ohki | S Yoshikawa
Source: Journal of Science and Technology - HaUI (article, 2023-12-31)
Field: Chemistry — Inorganic Chemistry

Nghiên cứu khả năng hấp phụ Zn2+ bằng khoáng sét haloysit và giải hấp phụ, thu hồi kẽm bằng phương pháp kết tủa điện hóa Halloysite in Thach Khoan area, Phu Tho has a nanotube shape, has the chemical formula when hydrated is Al2Si2O5(OH)4.2H2O and when dehydrated is Al2Si2O5(OH)4 with a specific surface area of 20.152m 2 /g.In this paper, halloysite is used to study the ability to adsorb Zn 2+ ions.The influence of some factors on Zn 2+ adsorption capacity and efficiency has been studied.Zn 2+ adsorption efficiency and capacity reached 67.09% and 2.24mg/g under the following conditions: halloysite mass 0.6g/50mL solution, initial Zn 2+ ion concentration 40mg/L, pH 5.6, exposure time 120 minutes at room temperature (25 o C).The process of desorption of Zn 2+ from the loaded adsorbent and recovery of metallic Zn was also studied.Zinc recovery efficiency reached 94.52% under appropriate conditions: applied current 7.5mA, electrolysis time 5 hours, loaded halloysite mass of 0.3g, temperature 60 o C. The adsorption isotherm was studied based on two Langmuir and Freundlich models.The adsorption kinetics were examined using two pseudo-first-order and pseudo-second-order kinetic models. Chemistry Pigment Synthesis and Properties
Authors: V. Satheesh Kumar | S. Ramesh
Source: Intelligent Automation & Soft Computing (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Implementation of High-Q Embedded Band Pass Filter in Wireless Communication At 12.8 MHz center frequency, the advanced miniaturized polymer-based planar high quality factor (Q) passive elements embedded bandpass filter works in the L-band. Because most of the demands operate inside the spectrum, the wideband or high-speed operation necessary to enhance must be acquired in microwave frequency ranges. The channel has a quiet, high-performance microfilter with wideband rejection. Capacitors and inductors are used in the high quality factor (Q) passive components, and related networks are incorporated in the filter. Embedded layers are concatenated using Three-Dimensional Integrated Circuit (3D-IC) integration, parasitics are removed, and interconnection losses are negotiated using de-embedding methods. A wireless application-based Liquid Crystalline Polymer (LCP) viewpoint is employed as a substrate material in this work. The polymer processes, their properties, and the incorporated high-Q Band Pass Filter Framework. The suggested filter model is computed and manufactured utilizing the L-band frequency spectrum, decreasing total physical length by 31% while increasing bandwidth by 45%. Computer science ; Band-pass filter ; Wideband ; Center frequency ; Parasitic extraction ; Narrowband ; Bandwidth (computing) ; Filter (signal processing) ; Wireless ; Electronic engineering ; Inductor ; Passband ; Telecommunications ; Electrical engineering ; Materials science ; Optoelectronics ; Engineering Synthesis and properties of polymers ; Radio Frequency Integrated Circuit Design ; Microwave Engineering and Waveguides
Authors: PPOR | Ibrahim Habibov | Irada Abdullayeva | Sevinj Abasova | Konul B. Iravanli
Source: PPOR (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

THE RESULTS OF USING NEW POLYMER-BITUMEN BASED COATING MATERIALS IN CORROSION PROTECTION OF MAIN GAS PIPELINES Insulation coatings are one of the most important factors in increasing the longevity of pipelines by protecting the metal surface of pipelines from environmental influences (water, oxygen, aggressive environment, etc.).In order for the protective coating to perform its function effectively, it must meet a number of requirements.These are mainly the following: low moisture and oxygen permeability, high mechanical properties, high and stable adhesion of the coating to steel, durability, good dielectric properties, resistance to mechanical effects, etc.The goal of increasing the service life and reliability of pipeline systems used in oil and gas transportation is the preparation of polymer-bitumen-based coating compositions to be used in their protection.The results of the use of new coating materials based on polymer-bitumen in the corrosion protection of pipelines were reflected in the conducted research work.Thus, in the preparation of polymer-bitumen-based coating compositions, modified phenol-formaldehyde oligomers, including phenolformaldehyde oligomers modified with melamine and urea, and epoxide oligomer were used as binders and compositions with different compositions were prepared.The physical-mechanical and operational properties of the prepared compositions were studied.Thus, the characteristics of each prepared composition, such as waterproofness, adhesion, and penetration, were studied in a comparative manner with known methods.Based on the obtained results, it was determined that 85 k.h. the indicators of K-5 composition, which is an epoxide oligomer, are higher Materials science ; Coating ; Corrosion ; Polymer ; Epoxy ; Composite material ; Durability ; Asphalt Material Properties and Failure Mechanisms ; Material Properties and Applications ; Engineering Diagnostics and Reliability
Authors: Giovanna Marsura | Juliana O. Bahú | Laura Plazas Tovar | Romilda Fernandez Felisbino | Eliezer Ladeia Gomes
Source: Research Square (preprint, 2023-10-28)
Field: Materials Science — Polymers and Plastics

From recycled PVC and its blends to eco-friendly materials for the footwear industry in Brazil: Insight into the process and evaluation of the mechanical properties Abstract Recycling and upcycling waste polyvinyl chloride (PVC) poses a major challenge to the footwear industry due to its short lifecycle and the environmental impact of destructive trends. This study aimed to recycle thermoplastic polyvinyl chloride (rPVC) from used sports shoes of the most varied kind, obtained from a recycling company. The rPVC and thermoplastic polyurethane (TPU) were melt-blended, prepared by industrial injection molding with different compositions, and the polymer blends were characterized by morphological, thermal, and mechanical means. The overall properties of the recycled polymer blends were improved compared to their parent commercial materials. When TPU and rPVC were blended, the resulting material displayed a remarkable hardness. The abrasion resistance of the TPU/rPVC polymer blends (67/33 and 50/50 wt.%) was enhanced twice compared to PVC, and the rPVC rupture strength (14.73 MPa) was 1.6 times greater than virgin PVC (9.11 MPa). Likewise, The TPU/rPVC blend (50/50% wt.%) also offered significantly greater deformation resistance, indicating that rPVC has a more entangled structure with greater resistance and, thus, greater tensile strength. Polymer blending is accelerating research and development in the footwear industry, and the outcomes have qualified the TPU/rPVC (67/33 and 50/50 wt.%) polymer blends to meet the growing consumer demand for environmentally friendly footwear. Materials science ; Thermoplastic polyurethane ; Polyvinyl chloride ; Ultimate tensile strength ; Composite material ; Polymer ; Environmentally friendly ; Polyurethane ; Thermoplastic ; Polymer blend ; Molding (decorative) ; Elastomer ; Copolymer Polymer Science and PVC ; Polymer crystallization and properties ; Microplastics and Plastic Pollution