jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Henry W. Sprueill | Jenna A. Bilbrey | Qin Pang | Peter V. Sushko
Source: The Journal of Chemical Physics (article, 2023-02-22)
Field: Materials Science — Materials Chemistry

Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers Neural network potentials (NNPs) can greatly accelerate atomistic simulations relative to ab initio methods, allowing one to sample a broader range of structural outcomes and transformation pathways. In this work, we demonstrate an active sampling algorithm that trains an NNP that is able to produce microstructural evolutions with accuracy comparable to those obtained by density functional theory, exemplified during structure optimizations for a model Cu-Ni multilayer system. We then use the NNP, in conjunction with a perturbation scheme, to stochastically sample structural and energetic changes caused by shear-induced deformation, demonstrating the range of possible intermixing and vacancy migration pathways that can be obtained as a result of the speedups provided by the NNP. The code to implement our active learning strategy and NNP-driven stochastic shear simulations is openly available at https://github.com/pnnl/Active-Sampling-for-Atomistic-Potentials. Shear (geology) ; Statistical physics ; Sampling (signal processing) ; Artificial neural network ; Molecular dynamics ; Computer science ; Perturbation (astronomy) ; Code (set theory) ; Importance sampling ; Algorithm ; Vacancy defect ; Materials science ; Biological system ; Artificial intelligence ; Physics ; Computational chemistry ; Chemistry ; Mathematics ; Monte Carlo method ; Condensed matter physics ; Statistics Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Advanced Materials Characterization Techniques
Authors: Cheng Li | Jun-Chi Chen | Xingkun Wang | Minghua Huang | Wolfgang Theis | Jun Li | Meng Gu
Source: Science China Materials (article, 2023-04-27)
Field: Materials Science — Materials Chemistry

Going beyond atom visualization—Characterization of supported two-atom single-cluster catalysts with scanning transmission electron microscopy Scanning transmission electron microscopy ; Heteronuclear molecule ; Atom (system on chip) ; Cluster (spacecraft) ; Homonuclear molecule ; Materials science ; Characterization (materials science) ; Catalysis ; Atomic physics ; Nanotechnology ; Crystallography ; Transmission electron microscopy ; Chemistry ; Physics ; Molecule ; Computer science Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Electron and X-Ray Spectroscopy Techniques
Authors: Yong Huang | Jiamiao Ni | Xiaoyu Shi | Yu Wang | Songsong Yao | Yue Liu | Tongxiang Fan
Source: Materials (article, 2023-08-13)
Field: Materials Science — Materials Chemistry

Two-Step Thermal Transformation of Multilayer Graphene Using Polymeric Carbon Source Assisted by Physical Vapor Deposited Copper Direct in situ growth of graphene on dielectric substrates is a reliable method for overcoming the challenges of complex physical transfer operations, graphene performance degradation, and compatibility with graphene-based semiconductor devices. A transfer-free graphene synthesis based on a controllable and low-cost polymeric carbon source is a promising approach for achieving this process. In this paper, we report a two-step thermal transformation method for the copper-assisted synthesis of transfer-free multilayer graphene. Firstly, we obtained high-quality polymethyl methacrylate (PMMA) film on a 300 nm SiO<sub>2</sub>/Si substrate using a well-established spin-coating process. The complete thermal decomposition loss of PMMA film was effectively avoided by introducing a copper clad layer. After the first thermal transformation process, flat, clean, and high-quality amorphous carbon films were obtained. Next, the in situ obtained amorphous carbon layer underwent a second copper sputtering and thermal transformation process, which resulted in the formation of a final, large-sized, and highly uniform transfer-free multilayer graphene film on the surface of the dielectric substrate. Multi-scale characterization results show that the specimens underwent different microstructural evolution processes based on different mechanisms during the two thermal transformations. The two-step thermal transformation method is compatible with the current semiconductor process and introduces a low-cost and structurally controllable polymeric carbon source into the production of transfer-free graphene. The catalytic protection of the copper layer provides a new direction for accelerating the application of graphene in the field of direct integration of semiconductor devices. Graphene ; Materials science ; Semiconductor ; Nanotechnology ; Graphene foam ; Chemical vapor deposition ; Dielectric ; Copper ; Graphene nanoribbons ; Amorphous carbon ; Thermal transfer ; Amorphous solid ; Layer (electronics) ; Optoelectronics ; Metallurgy ; Organic chemistry Graphene research and applications ; Thermal properties of materials ; Advancements in Battery Materials
Authors: Na Gao | Qingqing Guan | Zhaoni Kong
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

A comparative study of confinement and layer modified Zr-based MOFs for the efficient removal of Cr(<scp>vi</scp>) from wastewater The GO- and SBA-15-modified UiO-66 adsorbents were developed for removal of trace Cr(vi) from wastewater and investigated to understand the effect of different hybrid ways on the absorption activity and reaction mechanism. The characterization results confirmed that the UiO-66 nanoparticles could be encapsulated by the SBA-15 matrix and anchored onto GO layers. Due to different exposure modes, the adsorption results showed that the GO-modified UiO-66 had better Cr(vi) trapping performance with the maximum removal efficiency of 97% within 3 min, presenting one of the most efficient Cr(vi) removal materials. Kinetic models showed that the adsorption process included fast, exothermic, spontaneous and pseudo-secondary chemical adsorption. By comparison with the Freundlich and Temkin model, the results revealed that the adsorption process of Cr(vi) by UiO-66@SBA-15 involved some multi-layer physical adsorption, while Cr(vi) was adsorbed onto the UiO-66@GO surface. The mechanism study also found that the fixation of Cr was the chemical action of UiO-66 on GO. Additionally, the encapsulated way increases the protection of UiO-55 from surface damage. In all, both hard-core-shell UiO-66@SBA-15 and piece UiO-66@Go increase the absorption activity of Cr(vi), but the different hybrid ways lead to different activities, absorption processes and regeneration abilities. Wastewater ; Layer (electronics) ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Materials science ; Nanotechnology ; Waste management ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Mercury impact and mitigation studies ; Fluoride Effects and Removal
Authors: José A. Villajos | Martin Bienert | Nikita Y. Gugin | Franziska Emmerling | Michael Maiwald
Source: Materials Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

A database to select affordable MOFs for volumetric hydrogen cryoadsorption considering the cost of their linkers Selection of economically feasible MOFs among 3500 structures potentially useful for volumetric H 2 cryostorage, made from industrially relevant metals and identifying the most affordable organic linkers. Selection (genetic algorithm) ; Materials science ; Computer science ; Biochemical engineering ; Nanotechnology ; Engineering ; Artificial intelligence Inorganic Fluorides and Related Compounds ; Spacecraft and Cryogenic Technologies ; Hydrogen Storage and Materials
Authors: Rubén D. Parra
Source: Molecules (article, 2023-08-24)
Field: Materials Science — Biomaterials

Hydrogen-Bond-Driven Peptide Nanotube Formation: A DFT Study DFT calculations were carried out to examine geometries and binding energies of H-bond-driven peptide nanotubes. A bolaamphiphile molecule, consisting of two N-α amido glycylglycine head groups linked by either one CH<sub>2</sub> group or seven CH<sub>2</sub> groups, is used as a building block for nanotube self-assembly. In addition to hydrogen bonds between adjacent carboxy or amide groups, nanotube formation is also driven by weak C-H· · ·O hydrogen bonds between a methylene group and the carboxy OH group, and between a methylene group and an amide O=C group. The intratubular O-H· · ·O=C hydrogen bonds account for approximately a third of the binding energies. Binding energies calculated with the wB97XD/DGDZVP method show that the hydrocarbon chains play a stabilizing role in nanotube self-assembly. The shortest nanotube has the length of a single monomer and a diameter than increases with the number of monomers. Lengthening of the tubular structure occurs through intertubular O-H· · ·O=C hydrogen bonds. The average intertubular O-H· · ·O=C hydrogen bond binding energy is estimated to change with the size of the nanotubes, decreasing slightly towards some plateau value near 15 kcal/mol according to the wB97XD/DGDZVP method. Hydrogen bond ; Nanotube ; Monomer ; Chemistry ; Crystallography ; Methylene ; Amide ; Binding energy ; Molecule ; Stereochemistry ; Materials science ; Carbon nanotube ; Nanotechnology ; Organic chemistry ; Polymer ; Atomic physics Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Protein Structure and Dynamics
Authors: Rupak Chatterjee | Avik Chowdhury | Sudip Bhattacharjee | Rajaram Bal | Asim Bhaumik
Source: Chemistry (article, 2023-03-10)
Field: Materials Science — Materials Chemistry

Selective Styrene Oxidation Catalyzed by Phosphate Modified Mesoporous Titanium Silicate Selective oxidation of organics over an efficient heterogeneous catalyst under mild liquid phase conditions is a very demanding chemical reaction. Herein, we first report the modification of the surface of mesoporous silica MCM-41 material by phosphate for the efficient incorporation of Ti(IV) in the silica framework to obtain highly ordered 2D hexagonal mesoporous material STP-1. STP-1 has been synthesized by using tetraethyl orthosilicate, triethyl phosphate, and titanium isopropoxide as Si, P, and Ti precursors, respectively, in the presence of cationic surfactant cetyltrimethylammonium bromide (CTAB) under hydrothermal conditions. The observed specific surface area and pore volume of STP-1 were 878 m2g−1 and 0.75 ccg−1, respectively. Mesoporous STP-1 has been thoroughly characterized by XRD, FT-IR, Raman spectroscopy, SEM, and TEM analyses. Titanium incorporation (Ti/Si = 0.006) was confirmed from the EDX analysis. This mesoporous STP-1 was used as a heterogeneous catalyst for the selective oxidation of styrene into benzaldehye in the presence of dilute aqueous H2O2 as an oxidizing agent. Various reaction parameters such as the reaction time, the reaction temperature, and the styrene/H2O2 molar ratio were systematically studied in this article. Under optimized reaction conditions, the selectivity of benzaldehyde could reach up to 93.8% from styrene over STP-1. Further, the importance of both titanium and phosphate in the synthesis of STP-1 for selective styrene oxidation was examined by comparing the catalytic result with only a phosphate-modified mesoporous silica material, and it suggests that both titanium and phosphate synergistically play an important role in the high selectivity of benzaldehyde in the liquid phase oxidation of styrene. Mesoporous material ; Styrene ; Catalysis ; Tetraethyl orthosilicate ; Oxidizing agent ; Bromide ; Inorganic chemistry ; Titanium ; Styrene oxide ; Mesoporous silica ; Materials science ; Chemistry ; Chemical engineering ; Nuclear chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: Maho Nakata | Toshiyuki Maeda
Source: arXiv (Cornell University) (preprint, 2023-05-29)
Field: Materials Science — Materials Chemistry

PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset encompasses a wide range of molecules, from essential compounds to biomolecules up to 1000 molecular weight, covering 94.0% of the original PubChem Compound catalog (as of August 29, 2016). The electronic properties were calculated using the B3LYP/6-31G* and PM6 methods. The dataset is available in three formats: (i) GAMESS quantum chemistry program files, (ii) selected JSON output files, and (iii) a PostgreSQL database, enabling researchers to query molecular properties. Five sub-datasets offer more specific data. The first two subsets include molecules with C, H, O, and N, under 300 and 500 molecular weight respectively. The third and fourth subsets contain C, H, N, O, P, S, F, and Cl, under 300 and 500 molecular weight respectively. The fifth subset includes C, H, N, O, P, S, F, Cl, Na, K, Mg, and Ca, under 500 molecular weight. Coefficients of determination ranged from 0.892 (CHON500) to 0.803 (whole) for the HOMO-LUMO energy gap. These findings represent extensive investigations and can be utilized for drug discovery, material science, and other applications. The datasets are available under the Creative Commons Attribution 4.0 International license at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html. PubChem ; Molecular orbital ; HOMO/LUMO ; Molecule ; Chemistry ; Computational chemistry ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: Shabbir Hussain | Uzma Akbar | Muhammad Ahmad | Muhammad Ibrar | Zulfiqar Ali | Muhammad Waqas | Sheikh Asrar Ahmad | Syed Mustansar Abbas | Habib Ullah | Sehrish Anwar
Source: Scientific Inquiry and Review (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Synthesis, Properties, and Applications of Carbon Nanotubes: An Overview The current study attempts to review the literature concerning the synthesis, properties, and application of carbon nanotubes (CNTs). The methods used to produce carbon nanotubes include laser ablation, electric arc discharge, chemical vapor deposition, plasma-enhanced chemical vapor deposition, pulsed laser deposition, use of low-frequency ultrasound waves, heating a bulk polymer, and bulk sputtering. CNTs have excellent mechanical and thermal properties that strongly depend upon their structure. Functionalized magnetic CNTs are involved in magnetic force microscopy used in biomedicine. The liquid and plastic limit of kaolinite can be increased by adding CNTs to it. In the medical field, CNTs have numerous applications including gene delivery to cells, cancer therapy, drug delivery, and tissue regeneration. Their antioxidant nature also enables them to be used in cosmetic products and in the field of dermatology. They are also used to purify the environment, water, and in modern food-packaging technology. The sensors containing CNTs composite pellets are sensitive to gases, such as NH3, CO2, and CO H2O. CNTs are used to construct gas containers for hydrogen storage. They are also considered ideal for structural applications and their properties can be improved by making their composites with metals. Such metals may be introduced into the core of CNTs by different methods including solid-state reaction, arc-discharge method, and electrochemical techniques. The value of absorbed hydrogen gas in CNTs varies between 0.4 and 67 mass %. Recent advances encourage more research on CNTs to increase their clinical applications in the future. Carbon nanotube ; Materials science ; Nanotechnology ; Electric arc ; Polymer ; Chemical vapor deposition ; Laser ablation ; Composite material ; Chemical engineering ; Laser ; Electrode ; Chemistry Carbon Nanotubes in Composites ; Magnetic and Electromagnetic Effects ; Electrohydrodynamics and Fluid Dynamics
Authors: Jahangir Hossain | Shirajum Monira | M. Shahinuzzaman | Md. Samiul Bari Avick | Md. Shaharul Islam | Mst. Marjia Khatun | Shumaila Razzaque | Md. Helal Uddin
Source: Asian Journal of Physical and Chemical Sciences (article, 2023-08-01)
Field: Chemistry — Analytical Chemistry

Effect of Additives on Decomposition of Methyl Orange and Congo Red Dyes Found in Industrial Wastewater A number of textile industries are using different types of dyes which can be a threat to the environment when they are directly exposed without any treatment. The advanced oxidation process (AOP) has become one of the popular methods in which the dye molecules are degraded using microwave irradiation. This method has become popular due to its eco-friendly and cost-efficient characteristics. In this article, the author has reported the degradation of two azo dyes, named methyl orange (MO) and congo red (CR), in the presence of inorganic salts, some additives like charcoal, H2O2, CCl4, tert-butyl alcohol (TBA), glucose and sucrose. A comparative study was conducted to find out the relative degradation rate enhanced by various additives. For both of the dyes, it was found that charcoal was the most effective additive and significantly enhanced the degradation rate mainly due to its high adsorption capability. TBA was found to be the least enhancer. The order of effectiveness based on the irradiation period for MO was 0.01g charcoal &gt; 20 ml NaCl &gt; 20 ml Na2SO4 &gt; 20ml glucose&gt; 10 ml sucrose &gt; 100 μL CCl4 &gt; 200 μL H2O2 &gt; pure MO &gt; TBA. On the other hand, the order of effectiveness for CR for the same condition of irradiation was Combined additives&gt;0.01g charcoal &gt; TBA &gt; 100 μL CCl4&gt; pure CR. Charcoal ; Methyl orange ; Congo red ; Chemistry ; Adsorption ; Orange (colour) ; Nuclear chemistry ; Sucrose ; Decomposition ; Degradation (telecommunications) ; Organic chemistry ; Catalysis ; Food science ; Photocatalysis Dye analysis and toxicity
Authors: Paola Alletto | Ana M. García | Silvia Marchesan
Source: Gels (review, 2023-08-23)
Field: Materials Science — Biomaterials

Short Peptides for Hydrolase Supramolecular Mimicry and Their Potential Applications Hydrolases are enzymes that have found numerous applications in various industrial sectors spanning from pharmaceuticals to foodstuff and beverages, consumers' products such as detergents and personal care, textiles, and even for biodiesel production and environmental bioremediation. Self-assembling and gelling short peptides have been designed for their mimicry so that their supramolecular organization leads to the creation of hydrophobic pockets for catalysis to occur. Catalytic gels of this kind can also find numerous industrial applications to address important global challenges of our time. This concise review focuses on the last 5 years of progress in this fast-paced, popular field of research with an eye towards the future. Mimicry ; Supramolecular chemistry ; Molecular mimicry ; Chemistry ; Hydrolase ; Computational biology ; Nanotechnology ; Biology ; Biochemistry ; Enzyme ; Materials science ; Genetics ; Ecology ; Crystallography ; Antibody Supramolecular Self-Assembly in Materials ; Photochromic and Fluorescence Chemistry ; Chemical Synthesis and Analysis
Authors: Kimberly Hamad‐Schifferli
Source: Advances in biochemical engineering, biotechnology (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Applications of Gold Nanoparticles in Plasmonic and Nanophotonic Biosensing Nanophotonics ; Plasmon ; Nanotechnology ; Biosensor ; Nanoparticle ; Materials science ; Plasmonic nanoparticles ; Colloidal gold ; Optoelectronics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Mir Waqas Alam
Source: ChemEngineering (article, 2023-11-02)
Field: Chemistry — Organic Chemistry

Smart Poly(N-Isopropylacrylamide)-Based Microgels Supplemented with Nanomaterials for Catalytic Reduction Reactions—A Review The continuous and irresponsible addition of environmental pollutants into aqueous reservoirs due to excessive industrialization is a significant contemporary challenge. Nanomaterial-based catalytic reduction provides an effective way to convert these materials into environmentally useful products. Responsive polymeric assemblies, complemented with nanomaterials, represent advanced nanocatalysts that are gaining interest within the scientific community. These assemblies exhibit reversible morphological transitions in response to variations induced by external factors such as temperature, pH, or electromagnetic irradiation treatment. The term hybrid microgels has been coined for assemblies that contain both nanomaterial and smart polymeric components. This review presents recent advancements in the field of hybrid microgels as nanocatalysts for conducting reduction reactions on pollutants present in aqueous media. Apart from placing detailed emphasis on the advancements documented for these assemblies, the fundamentals associated with hybrid microgels, as well as the typical catalytic reduction, are also emphasized to develop an understanding for new academicians looking to explore this field. The author hopes that this critical review of the most recent academic literature, including the years spanning 2020 to 2023, will serve as a tutorial for the identification of research gaps in this field, along with its prospective solutions. Nanomaterial-based catalyst ; Nanomaterials ; Nanotechnology ; Materials science ; Catalysis ; Aqueous medium ; Aqueous solution ; Biochemical engineering ; Chemistry ; Nanoparticle ; Engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Solar-Powered Water Purification Methods ; Advanced Photocatalysis Techniques
Authors: Ziao Wang | Yao Xu | Tao Feng | Chaojun Lei | Yu Zhao | Xi Zhu
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Tera-hertz (THz) catalysis on MXene for enhanced selectivity from CO<sub>2</sub> to CO Applying Natural Language Processing (NLP) to journals about catalytic reaction, we found a gap between photocatalysts and thermal catalysts, where Tera-Hertz (THz) catalysis is located; therefore, we have investigated THz catalysis in this work. Catalysis ; Tera- ; Hertz ; Selectivity ; Terahertz radiation ; Materials science ; Work (physics) ; Nanotechnology ; Optoelectronics ; Chemistry ; Physics ; Organic chemistry MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Photocatalysis Techniques