jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xingyuan Wan | Kaixi Jiang | Ting‐an Zhang | Yang Han | Kun Wang
Source: Environmental Engineering Research (article, 2023-05-29)
Field: Materials Science — Materials Chemistry

Enhancement of resource recovery from retired tires: Extraction of copper and zinc resources The disposal of scrap rubber, represented by retired tires, has achieved industrial achievements, but the handling of brass-coated steel wire as a structural reinforcement in retired tires has received little attention. A feasible and efficient method of acquiring economical resources is proposed to extract copper and zinc (Cu-Zn) from brass-coated steel wire. With 20% ammonia, 10% hydrogen peroxide, and a liquid-solid ratio of 10, the brass coating almost completely dissolved in 5 minutes. This technique may remedy the challenge of weak dissolving efficiency brought on by the dual phase microstructure of brass. Electrochemical measurements and density functional theory (DFT) simulations assist in verifying that hydrogen peroxide decreases the resistance of the corrosion and that OH- and O-2 in solution are the main contributors to the dissolution. In addition, the AH effectively enhances the corrosion of the α phase in brass, which is notably evident in comparable works. This effective strategy broadens the application of retired tires and provides a new method for extracting Cu-Zn resources. Brass ; Scrap ; Materials science ; Zinc ; Metallurgy ; Corrosion ; Dissolution ; Hydrogen peroxide ; Copper ; Coating ; Electrochemistry ; Electrolyte ; Chemical engineering ; Composite material ; Chemistry ; Electrode ; Engineering Nanoporous metals and alloys ; Metallurgy and Material Science ; Corrosion Behavior and Inhibition
Authors: Patrick J. Edwards | Sean C. Stuart | James T. Farmer | Ran Shi | Run Long | Oleg V. Prezhdo | Vitaly V. Kresin
Source: The Journal of Physical Chemistry Letters (article, 2023-07-11)
Field: Materials Science — Materials Chemistry

Substrate-Selective Adhesion of Metal Nanoparticles to Graphene Devices Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO<sub>2</sub>. Their exposure to a flux of small size-selected silver nanoparticles has revealed remarkably selective adhesion: the graphene channel can be made fully metallized, while the insulating substrate remains coverage-free. This conspicuous contrast derives from the low binding energy between the metal nanoparticles and a contaminant-free passivated silica surface. In addition to providing physical insight into nanoparticle adhesion, this effect may be of value in applications involving deposition of metallic layers on device working surfaces: it eliminates the need for masking the insulating region and the associated extensive and potentially deleterious pre- and postprocessing. Graphene ; Substrate (aquarium) ; Materials science ; Nanoparticle ; Nanotechnology ; Adhesion ; Metal ; Chemical engineering ; Composite material ; Metallurgy Graphene research and applications ; Molecular Junctions and Nanostructures ; Nanowire Synthesis and Applications
Authors: Elena Zamaraeva | Christopher M. Collins | Dmytro Antypov | Vladimir V. Gusev | Rahul Savani | Matthew S. Dyer | George R. Darling | Igor Potapov | Matthew J. Rosseinsky | Paul G. Spirakis
Source: ChemRxiv (preprint, 2023-03-21)
Field: Materials Science — Materials Chemistry

Reinforcement Learning in Crystal Structure Prediction Crystal Structure Prediction (CSP) is a fundamental computational problem in materials science. Basin-hopping is a prominent CSP method that combines global Monte Carlo sampling to search over candidate trial structures with local energy minimisation of these candidates. The sampling uses a stochastic policy to randomly choose which action (such as a swap of atoms) will be used to transform the current structure into the next. Typically hand-tuned for a specific system before the run starts, such a policy is simply a fixed discrete probability distribution of possible actions, which does not depend on the current structure and does not adapt during a CSP run. We show that reinforcement learning (RL) can generate a dynamic policy that both depends on the current structure and improves on the fly during the CSP run. We demonstrate the efficacy of our approach on two CSP codes, FUSE and MC-EMMA. Specifically, we show that, when applied to the autonomous exploration of a phase field to identify the accessible crystal structures, RL can save up to 46% of the computation time. Reinforcement learning ; Computer science ; Monte Carlo method ; Computation ; Swap (finance) ; Artificial intelligence ; Mathematical optimization ; Algorithm ; Mathematics ; Statistics Machine Learning in Materials Science ; Crystallization and Solubility Studies ; Advanced Materials Characterization Techniques
Authors: Shiyu Jiang | Yang Li | Yuan Yuan | Ligang Zhang | Jun Wang | Tao Chen | Aitao Tang | Lifeng Ma | Fusheng Pan
Source: Metals (article, 2023-08-15)
Field: Materials Science — Biomaterials

Effects of Alloying Elements on the Dissolution and Precipitation Behaviour of Fe in Mg-Al Alloy Melts It is necessary to strictly control the iron (Fe) impurity in Mg-Al alloys to guarantee good corrosion resistance and mechanical properties. In this work, the effects of alloying elements and temperatures on the solubilities of Fe in the Mg-Al-based alloy melts (Mg-rich liquid phases) at 963–1033 K were studied by combining the in situ sampling method for the high precision solution values and the multiple regression numerical analysis method for the feature analysis. The solubilities of Fe in Mg-xAl (x = 1 and 3 wt.%) alloy melts could be significantly reduced by adding the yttrium (Y) or manganese (Mn) elements. However, the solubilities of Fe in Mg alloy melts were not in a monotonous relationship with the contents of the alloying elements in the Mg alloys. For the addition of Mn or Y, the lowest solubilities of Fe presented in the Mg-rich liquid phases were for the Mg-xAl alloys with the addition of 2 wt.% Mn or 1 wt.% Y, respectively. Additionally, the Fe-containing precipitations in the related systems were analysed and the Fe was mainly combined with Mn or Y and precipitated, which contributed to the removal of Fe from the Mg melt. The present study provides fundamental thermodynamic information regarding Mg-Al-Fe based systems and the design principle for the removal of Fe in Mg alloys. Alloy ; Dissolution ; Yttrium ; Materials science ; Precipitation ; Metallurgy ; Manganese ; Solubility ; Activity coefficient ; Metal ; Impurity ; Corrosion ; Thermodynamics ; Analytical Chemistry (journal) ; Chemistry ; Aqueous solution ; Physical chemistry ; Oxide Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Hydrogen Storage and Materials
Authors: Algirdas Lazauskas | Dovilė Gimžauskaitė | Mindaugas Ilickas | Liutauras Marcinauskas | Mindaugas Aikas | Brigita Abakevičienė | Dmytro Volyniuk
Source: Nanomaterials (article, 2023-11-08)
Field: Materials Science — Materials Chemistry

Laser Ablation of Silicon Nanoparticles and Their Use in Charge-Coupled Devices for UV Light Sensing via Wavelength-Shifting Properties This study explores the controlled laser ablation and corresponding properties of silicon nanoparticles (Si NP) with potential applications in ultraviolet (UV) light sensing. The size distribution of Si NPs was manipulated by adjusting the laser scanning speed during laser ablation of a silicon target in a styrene solution. Characterization techniques, including transmission electron microscopy, Raman spectroscopy, and photoluminescence analysis, were employed to investigate the Si NP structural and photophysical properties. Si NP produced at a laser scanning speed of 3000 mm/s exhibited an average diameter of ~4 nm, polydispersity index of 0.811, and a hypsochromic shift in the Raman spectrum peak position. Under photoexcitation at 365 nm, these Si NPs emitted apparent white light, demonstrating their potential for optoelectronic applications. Photoluminescence analysis revealed biexponential decay behavior, suggesting multiple radiative recombination pathways within the nanoscale structure. Furthermore, a thin film containing Si NP was utilized as a passive filter for a 2nd generation CCD detector, expanding the functionality of the non-UV-sensitive detectors in optics, spectrometry, and sensor technologies. Materials science ; Photoluminescence ; Raman spectroscopy ; Optoelectronics ; Silicon ; Laser ablation ; Laser ; Ultraviolet ; Nanoparticle ; Optics ; Nanotechnology Silicon Nanostructures and Photoluminescence ; Laser-Ablation Synthesis of Nanoparticles ; Nanowire Synthesis and Applications
Authors: Rui Feng | Qi Zhu | Tran Doan Huan | Binghong Chen | Aubrey Toland | Rampi Ramprasad | Chao Zhang
Source: arXiv (Cornell University) (preprint, 2023-08-24)
Field: Materials Science — Materials Chemistry

May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations Recent works have shown the promise of learning pre-trained models for 3D molecular representation. However, existing pre-training models focus predominantly on equilibrium data and largely overlook off-equilibrium conformations. It is challenging to extend these methods to off-equilibrium data because their training objective relies on assumptions of conformations being the local energy minima. We address this gap by proposing a force-centric pretraining model for 3D molecular conformations covering both equilibrium and off-equilibrium data. For off-equilibrium data, our model learns directly from their atomic forces. For equilibrium data, we introduce zero-force regularization and forced-based denoising techniques to approximate near-equilibrium forces. We obtain a unified pre-trained model for 3D molecular representation with over 15 million diverse conformations. Experiments show that, with our pre-training objective, we increase forces accuracy by around 3 times compared to the un-pre-trained Equivariant Transformer model. By incorporating regularizations on equilibrium data, we solved the problem of unstable MD simulations in vanilla Equivariant Transformers, achieving state-of-the-art simulation performance with 2.45 times faster inference time than NequIP. As a powerful molecular encoder, our pre-trained model achieves on-par performance with state-of-the-art property prediction tasks. Computer science ; Equivariant map ; Maxima and minima ; Regularization (linguistics) ; Inference ; Representation (politics) ; Force field (fiction) ; Training set ; Statistical physics ; Artificial intelligence ; Mathematics ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Nora Izzati binti Mohd Razip | Eman Haji | Shota Takemura | Mega Novita | Kazuyoshi Ogasawara
Source: ECS Journal of Solid State Science and Technology (article, 2023-07-01)
Field: Materials Science — Materials Chemistry

First-Principles Analysis of the Effects of Covalency and Ionicity on the 4f–5d Transition Energy of Ce<sup>3+</sup> in Garnet-Type Oxides A blue light-emitting diode (LED) and a yellow phosphor are frequently combined to create white LEDs, with cerium ion (Ce 3+ )-doped yttrium aluminum garnet (YAG) as a common phosphor utilized in this process. A yellow light is produced when Ce 3+ ions are excited by blue LEDs. This yellow light is combined with the direct blue light from blue LEDs to form white light. In this study, the effects of electronic characteristics, such as covalency and ionicity, on the 5d level energies and the 4f level energies of Ce 3+ in various garnet-type crystals were investigated using first-principles relativistic discrete variational-X α (DV-X α ) molecular orbital (MO) calculations. The purpose of this study is to elucidate a detailed mechanism for the centroid shift of the 5d level energies of Ce 3+ in crystals based on the MO theory. The theoretical 4f–5d transition energies agreed well with the experimental ones and according to the electronic structure analysis, it was found that there is a high correlation between the centroid shift and the net charge of Ce 3+ . The detailed analyses of covalency and ionicity indicated that the primary cause of the centroid shift of the 5d level energies relative to the lowest 4f level of Ce 3+ in crystals is an increase of the 4f level energies caused by a reduction of the net charge of Ce 3+ . These results would provide a theoretical foundation for the creation of novel Ce 3+ -doped garnet phosphors for usage in displays and solid-state lighting. Phosphor ; Yttrium ; Materials science ; Cerium ; Excited state ; Light-emitting diode ; Doping ; Ion ; Atomic physics ; Optoelectronics ; Physics ; Metallurgy Luminescence Properties of Advanced Materials ; Solid State Laser Technologies ; Radiation Detection and Scintillator Technologies
Authors: Naoya Nozaki | Azalea Uva | Hidetoshi Matsumoto | Helen Tran | Minoru Ashizawa
Source: ChemRxiv (preprint, 2023-06-30)
Field: Materials Science — Polymers and Plastics

Thienoisoindigo-based recyclable conjugated polymers for organic electronics In transient electronics, imine-based semiconducting polymers based on thiophene-flanked diketopyrrolopyrrole (TDPP) are widely used to realize naturally disposable electronic devices. However, TDPP units easily decomposed even under mildly acidic conditions in the biodegradation of electronic devices. Herein, we have designed and synthesized two chemically recyclable thienoisoindigo (TII)-based polymers bearing an imine bond at the depolymerized position, in which these polymers were prepared from polycondensation reactions of dialdehyde-functionalized monomer TII-(CHO)2 with p-phenylenediamine (PPD) to produce p(TII-PD) and 2,6-naphtalenediamine (2,6ND) to produce p(TII-2,6ND), respectively. Especially, we have examined the recyclability of both polymers. In the degradation process under mildly acidic conditions, our polymers showed excellent degradability within one day, and the TII-(CHO)2 monomer was retrieved with over 90% yield and exhibited remarkable chemical stability over 6 months under the degradation conditions. We prepared the same recycled polymers as p(TII-PD) and p(TII-2,6ND) by utilizing the recovered TII-(CHO)2 monomer. The recycled polymers displayed almost the same physicochemical properties and field-effect mobilities in the order of 10-2-10-3 cm2/Vs as the pristine polymers. These reproducible results suggest that the TII-based monomer unit is an excellent building block for developing fully recyclable semiconducting polymers. Monomer ; Polymer ; Materials science ; Imine ; Conjugated system ; Condensation polymer ; Polymer chemistry ; Thiophene ; Chemical engineering ; Chemistry ; Organic chemistry ; Catalysis ; Composite material Conducting polymers and applications
Authors: Yibing Yang | Meiling Tang | Zhenyu Zhang | Shaozhuan Huang | Shuilin Wu
Source: Nano Research Energy (article, 2023-03-20)
Field: Materials Science — Materials Chemistry

Long-range ordered porous carbon: A new carbon constructed by connecting C <sub>60</sub> cages He obtained his Ph.D. at the City University of Hong Kong in 2019.He is devoted to the fundamental understanding of the electrolyte/electrode interface towards efficient energy conversion and storage devices, including carbon-based supercapacitors and beyond, secondary Li-ion and Zn-ion batteries. Carbon fibers ; Porosity ; Materials science ; Range (aeronautics) ; Nanotechnology ; Chemical engineering ; Crystallography ; Chemistry ; Composite material ; Engineering ; Composite number Graphene research and applications ; Carbon Nanotubes in Composites ; Fullerene Chemistry and Applications
Authors: Asmaa Ibrahim | Hend A. Ezzat | Mervat Abd El Aal
Source: Optical and Quantum Electronics (article, 2023-09-28)
Field: Materials Science — Materials Chemistry

Electronic properties and molecular electrostatic potential mapping of edge functionalized GQDs with ZnO, CuO, and TiO2 Abstract Graphene quantum dots (GQDs) are a cutting-edge material that has excellent electrical, thermal, and mechanical characteristics, as well as minimal toxicity and powerful photoluminescence. These unique properties give GQDs the ability to be used in different electrical, optical, and optoelectronic applications. GQDs with hexagonal and triangular cuts with armchair and zigzag ends (ATRI, AHEX, ZTRI, and ZHEX) were decorated with different metal oxides such as ZnO, CuO, and TiO 2 . Metal oxides (MOs) were employed to tune the band gap and electrical properties of GQDs for usage in certain applications. The influence of functionalization on the GQDs electronic properties was examined utilizing HOMO–LUMO orbital distribution and molecular electrostatic potential (MESP) mapping calculations. The model structures were calculated using density functional theory (DFT: B3LYP/ LanL2DZ). The band gap energies of AHEX C42, ZHEX C54, ATRI C60, and ZTRI C46 were found to be 3.508, 2.886, 3.177, and 0.305 eV, respectively. The findings show that addition of MOs increases the total dipole moment (TDM) while decreasing the band gap energy ∆E. The most effective metal MO on GQDs band gap and electronic properties was TiO 2 , which enhanced the band gap energy ∆E for AHEX C42-TiO 2 , ZHEX C54-TiO 2 , ATRI C60-TiO 2 , and ZTRI C46-TiO 2 to 0.391, 0.530, 0.287, and 0.250 eV, respectively. Accordingly, GQDs seem to be excellent for certain applications. Accordingly, GQDs functionalized with ZnO could be used for sensors, due to their increased responsiveness and energy gap variation while GQDs functionalized with TiO 2 is excellent to be applied as optoelectronic materials. Materials science ; Graphene ; Band gap ; HOMO/LUMO ; Quantum dot ; Density functional theory ; Electronic structure ; Zigzag ; Dipole ; Nanotechnology ; Condensed matter physics ; Optoelectronics ; Computational chemistry ; Chemistry ; Molecule ; Physics ; Geometry Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Graphene research and applications
Authors: Toshiaki Hanaoka | Masaru Aoyagi | Yusuke Edashige
Source: Catalysts (article, 2023-06-26)
Field: Chemistry — Inorganic Chemistry

Improvement of n-Butene Yield in Dimethyl Ether-to-Olefin Reaction Using Ferrierite Zeolite Catalysts Various ferrierite zeolites were investigated as catalysts for the dimethyl ether (DME)-to-olefin (DTO) reactions to efficiently synthesize n-butene, such as 1-butene, trans-2-butene, and cis-2-butene except for iso-butene using a fixed-bed flow reactor. Twenty P-loaded ferrierite zeolites with different structural parameters and acidic properties were prepared by the impregnation method by varying the P content and the temperature of air calcination as a pretreatment. The zeolites were characterized by X-ray diffraction (XRD), N2 adsorption-desorption, and NH3 temperature-programmed desorption (NH3-TPD). Micropore surface area, external surface area, total pore volume, micropore volume, and weak and strong acid sites affected the DTO reaction behavior. A high n-butene yield (31.2 C-mol%) was observed, which is higher than the previously reported maximum yield (27.6 C-mol%). Multiple regression analysis showed that micropore surface area and strong acid sites had a high correlation with n-butene yield. Based on our findings, we explained the reaction mechanism for selective n-butene synthesis except for iso-butene in the DTO reaction by the dual cycle model. Ferrierite ; Zeolite ; Olefin fiber ; Catalysis ; Dimethyl ether ; Yield (engineering) ; Chemistry ; Microporous material ; Butene ; 1-Butene ; Adsorption ; Desorption ; Materials science ; Organic chemistry ; Ethylene Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis and Oxidation Reactions
Authors: Ariff Mahtar | Aliyu Adebayo Sulaimon | Cecilia Devi Wilfred
Source: Molecules (article, 2023-04-12)
Field: Chemistry — Analytical Chemistry

Lignosulfonate-Based Ionic Liquids as Asphaltene Dispersants Asphaltenes are recognized as being troublesome from upstream to downstream in the oil industry due to their tendency to precipitate and self-associate. Their extraction from asphaltenic crude oil for a cost-effective refining process is a crucial and critical challenge in the oil and gas sector. Lignosulfonate (LS), as a by-product of the wood pulping process in the papermaking industry, is a highly available and underutilized feedstock. This study aimed to synthesize novel LS-based ionic liquids (ILs) by reacting lignosulfonate acid sodium salt [Na]<sub>2</sub>[LS] with different alkyl chains of piperidinium chloride for asphaltene dispersion. The synthesized ILs, 1-hexyl-1-methyl-piperidinium lignosulfonate [C<sub>6</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS], 1-octyl-1-methyl-piperidinium lignosulfonate [C<sub>8</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS], 1-dodecyl-1-methyl-piperidinium lignosulfonate [C<sub>12</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS] and 1-hexadecyl-1-methyl-piperidinium lignosulfonate [C<sub>16</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS] were characterized using FTIR-ATR and <sup>1</sup>H NMR for functional groups and structural confirmation. The ILs depicted high thermal stability because of the presence of a long side alkyl chain and piperidinium cation following thermogravimetric analysis (TGA). Asphaltene dispersion indices (%) of ILs were tested by varying contact time, temperature and ILs concentration. The obtained indices were high for all ILs, with a dispersion index of more than 91.2% [C<sub>16</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS], representing the highest dispersion at 50,000 ppm. It was able to lower asphaltene particle size diameter from 51 nm to 11 nm. The kinetic data of [C<sub>16</sub>C<sub>1</sub>Pip]<sub>2</sub>[LS] were consistent with the pseudo-second-order kinetic model. The dispersion index (%), asphaltene particle growth and the kinetic model agreed with the molecular modeling studies of the HOMO-LUMO energy of IL holds. Dispersant ; Ionic liquid ; Asphaltene ; Chemical engineering ; Chemistry ; Organic chemistry ; Materials science ; Dispersion (optics) ; Catalysis ; Engineering Petroleum Processing and Analysis ; Lignin and Wood Chemistry ; Catalysis and Hydrodesulfurization Studies