jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shijie Deng | Brandon Jolly | James R. Wilkes | Yu Mu | Jeffery A. Byers | Loi H. | Alexander J. M. Miller | Dunwei Wang | Paula L. Diaconescu
Source: ChemRxiv (preprint, 2022-10-07)
Field: Materials Science — Materials Chemistry

Spatiotemporal control for integrated catalysis Integrated catalysis is an emerging methodology that can streamline the multistep synthesis of complicated products in a single reaction vessel, achieving a high degree of control and reducing the waste and cost of the overall process. Integrated catalysis utilizes spatial and temporal control to couple different catalytic cycles in one pot. This primer discusses commonly employed spatial and temporal approaches and their underlying mechanisms, and elaborates on how the integration of spatially and temporally controlled catalysis in one pot can deliver the synthesis of complex products with high efficiency. We highlight recent advances, analyze current applications and limitations, and provide an outlook for the future development of integrated catalysis. Control (management) ; Process (computing) ; Biochemical engineering ; Computer science ; Nanotechnology ; Process engineering ; Engineering ; Materials science ; Artificial intelligence Catalytic Processes in Materials Science ; Oxidative Organic Chemistry Reactions ; Mesoporous Materials and Catalysis
Authors: А. И. Коробов
Source: Scientific Reports (article, 2022-10-11)
Field: Materials Science — Materials Chemistry

Frustrations of supported catalytic clusters under operando conditions predicted by a simple lattice model Abstract The energy landscape with a number of close minima separated by low barriers is a well-known issue in computational heterogeneous catalysis. In the framework of the emerging out-of-equilibrium material science, the navigation through such involved landscapes is associated with the functionality of materials. Current advancements in the cluster catalysis has brought and continues to bring essential nuances to the topic. One of them is the possibility of frustration of the catalytic centre under operando conditions. However, this conjecture is difficult to check either experimentally or theoretically. As a step in this direction, as-simple-as-possible lattice model is used to estimate how the supposed frustrations may couple with the elementary reaction and manifest themselves at the macroscopic scale. Maxima and minima ; Conjecture ; Frustration ; Lattice (music) ; Simple (philosophy) ; Cluster (spacecraft) ; Catalysis ; Statistical physics ; Theoretical physics ; Computer science ; Physics ; Combinatorics ; Chemistry ; Mathematics ; Condensed matter physics ; Mathematical analysis ; Epistemology Nanocluster Synthesis and Applications ; Theoretical and Computational Physics ; Machine Learning in Materials Science
Authors: Yi Luo | Bin Wang | Stef Smeets | Junliang Sun | Weimin Yang | Xiaodong Zou
Source: Research Square (preprint, 2022-01-10)
Field: Materials Science — Materials Chemistry

Exploring Polycrystalline Materials: High-throughput Phase Elucidation Using Serial Rotation Electron Diffraction Crystallite ; Throughput ; Electron diffraction ; Materials science ; Rotation (mathematics) ; Phase (matter) ; Diffraction ; Crystallography ; Optoelectronics ; Computer science ; Optics ; Chemistry ; Physics ; Artificial intelligence ; Metallurgy ; Telecommunications ; Organic chemistry X-ray Diffraction in Crystallography ; Mesoporous Materials and Catalysis ; High-pressure geophysics and materials
Authors: Balaji Sesha Sarath Pokuri | Sean M. Ryno | Ramin Noruzi | Chad Risko | Baskar Ganapathysubramanian
Source: Molecular Systems Design & Engineering (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Computational characterization of charge transport resiliency in molecular solids Molecular systems are analyzed via the construction of a molecular graph and quantifying the resiliency for charge transport through metrics for graph centrality, in the context of charge pathways between the source and drain electrodes. Centrality ; Charge (physics) ; Characterization (materials science) ; Context (archaeology) ; Graph ; Chemical physics ; Computer science ; Materials science ; Nanotechnology ; Chemistry ; Theoretical computer science ; Physics ; Mathematics ; Geology ; Quantum mechanics ; Combinatorics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Molecular Junctions and Nanostructures
Authors: Ivan Storozhuk | Maksim Orlov | Irina Polikarpova | Aleksandr Kalinnikov | Nadezhda Pavlukovich
Source:  (article, 2022-01-01)
Field: Materials Science — General Materials Science

Polymer protective coatings for pipes and pipeline fittings in the oil and gas industry The main types of polymer protective coatings used for anti-corrosion and anti-icing protection of pipes and pipeline fittings in the oil and gas industry are considered. The results of tests of a self-developed polyurethane wear-resistant coating PU-633 are presented. Coating ; Polyurethane ; Corrosion ; Materials science ; Polymer ; Pipeline transport ; Petroleum engineering ; Composite material ; Pipeline (software) ; Petroleum industry ; Icing ; Metallurgy ; Forensic engineering ; Environmental science ; Engineering ; Mechanical engineering ; Geology ; Environmental engineering Material Properties and Applications ; Material Properties and Failure Mechanisms ; Engineering Diagnostics and Reliability
Authors: Rathin Sajit | B Harinesh | M.P. Jenarthanan | M Ramachandran | Vidhya Prasanth
Source:  (article, 2022-01-31)
Field: Materials Science — Materials Chemistry

Thermal Characterization of Graphene Based Composites Graphene, an atomic thin two-dimensional carbonaceous nanomaterial, has exceptional electrical, mechanical and chemical properties. There is also great research interest in the development of two technologies. Since the discovery of graphene, this reliable Wide range of material applications Integrated,and many attempts have been made To modify the structure of graphene. Particular attention is paid. Graphene Derivatives Graphene Oxide Hole Graphene / Graphene oxide, recent Developments development of reduced Graphene oxide and graphene quantum points. In this chapter, the inherent properties of the definition and the different approaches to top-down and basically graphene derivatives are discussed below. This includes the formation of derivatives of graphene by chemical oxidation. In addition, the bit and peel-out mechanism for creating graphene derivatives, which leads For a better understanding of Physics of graphene derivatives And chemical properties. Graphene ; Oxide ; Materials science ; Graphene oxide paper ; Nanomaterials ; Nanotechnology ; Characterization (materials science) ; Graphene foam ; Graphene nanoribbons Graphene research and applications ; Carbon Nanotubes in Composites ; Fiber-reinforced polymer composites
Authors: Bakytzhan Yeskendir
Source:  (preprint, 2022-06-29)
Field: Materials Science — Materials Chemistry

Synthesis and Shaping of Functionalized Microporous Materials for the Catalytic Transformation of Monosaccharides Microporous material ; Monosaccharide ; Transformation (genetics) ; Catalysis ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Engineering ; Composite material Mesoporous Materials and Catalysis ; Chemical Synthesis and Reactions ; Carbohydrate Chemistry and Synthesis
Authors: David Friday | Nicholas E. Jackson
Source: ChemRxiv (preprint, 2022-01-03)
Field: Materials Science — Surfaces, Coatings and Films

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes Conjugated polyelectrolytes (CPEs) combine ionic, electronic, and optical functionality with the mechanical and thermodynamic properties of semiflexible, amphiphilic polyelectrolytes. Critical to CPE design is the coupling between macromolecular conformations, ionic interactions, and electronic transport, the combination of which spans electronic to mesoscopic length scales, rendering coherent theoretical analysis challenging. Here, we utilize a recently developed anisotropic CG model in combination with a phenomenological tight-binding Hamiltonian to explore the interplay of single-chain conformational and electronic structure in CPEs. Accessible single chain conformations are explored as a function of solvent conditions and chain stiffness, reproducing a rich landscape of rod-like, racquet, pearl necklace, and helical conformations observed in previous works. The electronic structure of each conformational archtype is further analyzed, incorporating through-bond coupling, through-space coupling, and electrostatic contributions to the Hamiltonian. Electrostatics is observed to influence electronic structure primarily by modifying the accessible conformational space, and only minimally by direct modulation of on-site energies. Electron transport in CPEs is most efficient in helical and racquet conformations, which is attributed to the flattening of dihedrals and through-space coupling within collapsed conformations. Relatedly, kink formation within racquets does not significantly deteriorate electronic conjugation within CPEs - an insight critical to understanding transport within locally ordered aggregates. These conclusions provide unprecedented computational insight into structure function relationships defining emerging classes of CPEs. Mesoscopic physics ; Chemical physics ; Electronic structure ; Polyelectrolyte ; Electrostatics ; Chemistry ; Ionic bonding ; Hamiltonian (control theory) ; Materials science ; Nanotechnology ; Crystallography ; Computational chemistry ; Polymer ; Physics ; Condensed matter physics ; Ion Polymer Surface Interaction Studies ; Electrostatics and Colloid Interactions ; Advanced Battery Materials and Technologies
Authors: Bjarne Kreitz | Patrick Lott | Jongyoon Bae | Katrín Blöndal | Sofia Angeli | Zachary W. Ulissi | Felix Studt | C. Franklin Goldsmith | Olaf Deutschmann
Source: ChemRxiv (preprint, 2022-07-14)
Field: Materials Science — Materials Chemistry

Detailed microkinetics for the oxidation of exhaust gas emissions through automated mechanism generation Emissions from vehicles contain a variety of pollutants that must be either oxidized or reduced efficiently in the catalytic converter. Improvements to the catalyst require knowledge of the microkinetics, but the complexity of the exhaust gas mixture makes it challenging to identify the reaction network. This complexity was tackled by using the "Reaction Mechanism Generator" (RMG) to automatically generate microkinetic models for the oxidation of combustion byproducts from stoichiometric gasoline direct injection engines on Pt(111). The possibilities and the limitations encountered during the generation procedure are discussed in detail. A combination of first-principles-based mechanism construction and top-down parameter refinement allows to describe experimental results obtained by kinetic testing of a Pt/Al2O3 monolith under stoichiometric conditions. The study can serve as a blueprint for the usage of RMG for other challenging heterogeneously catalyzed reactions. Gasoline ; Exhaust gas ; Process engineering ; Stoichiometry ; Catalysis ; Monolith ; Blueprint ; Mechanism (biology) ; Combustion ; Computer science ; Chemistry ; Environmental science ; Engineering ; Mechanical engineering ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Anna Kucharczyk
Source: Materials research proceedings (article, 2022-07-12)
Field: Materials Science — General Materials Science

The Influence of the Solvent on the Corrosion Resistance of Vinyltrimethoxysilane Based Coatings Deposited on X20Cr13 Steel Abstract. The paper presents the results of research on the anti-corrosion properties of coatings based on vinyltrimethoxysilane, alcohol, and acetic acid in sulfate solutions with or without chloride ions (pH = 2). The experiment investigated the influence of a solvent (methanol, ethanol, butanol, propanol) on anti-corrosion properties, surface morphology, and adhesion to the steel substrate. The coatings were deposited on X20Cr13 stainless steel using the sol-gel dip method. Corrosion ; Materials science ; Solvent ; Acetic acid ; Methanol ; Chloride ; Substrate (aquarium) ; Coating ; Adhesion ; Sulfate ; Propanol ; Sol-gel ; Chemical resistance ; Ethanol ; Chemical engineering ; Composite material ; Metallurgy ; Organic chemistry ; Chemistry ; Nanotechnology Material Properties and Applications ; Corrosion Behavior and Inhibition ; Pigment Synthesis and Properties
Authors: Wensi Cai | Yuze Li
Source: Advances in Materials Science and Engineering (article, 2022-08-27)
Field: Materials Science — Materials Chemistry

Based on the Application Practice of Multifunctional Nanomaterials in Art Design and Industrial Manufacturing Concept Design is the broad application of discovering new materials and technologies. Nanomaterials have been widely used in product design as a new type of material. The rapid development of nanotechnology is bound to trigger a new design revolution. Combining user needs, design concepts, and material selection, this paper discusses the relationship between user needs and nanoproducts and user needs and nanomaterials. In this paper, the design requirements and related properties of nanomaterials are put forward through the study of the hydration rate of nanomaterials after adding cement, optical microscopy, scanning electron microscopy, and morphology analysis. The effect of the addition of ultrafine materials on the dissolution of ions during cement hydration was studied by ICP technology. The experimental results in this paper show that with the development of the distance, the concentration of calcium ions gradually decreases, and the order of calcium ion concentration is No. 3 tank &gt; No. 4 tank &gt; No. 5 tank. The diffusion of calcium ions was enhanced after the incorporation of nanomaterials, and the diffusion ability of NT to calcium ions was stronger than that of NS group. Nanomaterials ; Materials science ; Dissolution ; Nanotechnology ; Scanning electron microscope ; Material Design ; Ion ; Chemical engineering ; Composite material ; Engineering ; Organic chemistry ; Chemistry Nanoparticles: synthesis and applications ; Nanotechnology research and applications
Authors: Susanne Linn Skjærvø | Andy S. Anker | Magnus Christian Wied | Emil T. S. Kjær | Mikkel Juelsholt | Troels Lindahl Christiansen | Kirsten M. Ø. Jensen
Source: ChemRxiv (preprint, 2022-08-05)
Field: Materials Science — Materials Chemistry

Atomic structural changes in the formation of transition metal tungstates: The role of polyoxometalate structures in material crystallization Nucleation processes in wet-chemical synthesis methods are poorly understood, nevertheless an atomistic understanding of material formation would aid in the design of synthesis methods for tailor-made functional materials. Here, in situ X-ray total scattering experiments were performed during the hydrothermal synthesis of wolframite-type MWO4 (M: Mn, Fe, Co, Ni), enabling pair distribution function (PDF) analysis of the process. Upon mixing of the aqueous precursors, a crystalline precursor formed for the MnWO4 synthesis, while amorphous pastes formed for the FeWO4, CoWO4 and NiWO4 syntheses. Upon heating, the crystalline MnWO4 precursor converted directly to a crystalline wolframite-type MnWO4 phase, while the amorphous precursor led to the formation of an intermediate phase before the crystalline tungstates. The structure of the amorphous precursors was studied in detail using PDF analysis. Database mining was initially used to extract chemically relevant cluster structures, with the conclusion that the structure of the precursor contains Keggin fragments, well known from polyoxometalate chemistry. Such fragments are present in the Tourné ‘sandwich’ cluster, which has previously been found to be involved in the formation of some tungstates. We then used our recently developed ML-MotEx algorithm to identify which structural motifs in the sandwich structure are important to obtain a good fit of the data throughout the reaction. This analysis led to the identification of a skewed sandwich cluster to best describe the amorphous precursor structures. For the intermediate phase, ML-MotEx favoured motifs found both in the precursor and product phases, and the PDF of the intermediate phase could be described up to 20 Å by a disordered MWO4 structure. We found that the more disordered the precursor phase is, the longer reaction time is required to form crystalline products. More generally, we see that polyoxometalate chemistry is useful when describing the initial wet-chemical formation of mixed metal oxides. Polyoxometalate ; Nucleation ; Crystallization ; Amorphous solid ; Cluster (spacecraft) ; Materials science ; Crystallography ; Wolframite ; Chemical engineering ; Hydrothermal synthesis ; Phase (matter) ; Hydrothermal circulation ; Chemistry ; Catalysis ; Organic chemistry ; Tungsten Polyoxometalates: Synthesis and Applications ; Crystal Structures and Properties ; Chemical Synthesis and Characterization
Authors: Ayşe KURT | Fanar SHAKİR | Taner Yonar
Source: Gazi Üniversitesi Mühendislik-Mimarlık Fakültesi Dergisi (article, 2022-10-07)
Field: Chemistry — Electrochemistry

Ampisilinin Sn/Sb/Ni-Ti Anotlarla Elektrokimyasal Olarak Giderimine Çeşitli Parametrelerin Etkisi Bu çalışmada, ampisilin antibiyotiği içeren atıksuların elektrokimyasal oksidasyonunda yeni nesil Sn/Sb/Ni-Ti anotların uygulanabilirliğinin araştırılması amaçlanmıştır. Elektrolit olarak değerlendirmek üzere sodyum klorür ve potasyum klorür olmak üzere iki farklı tür tuz kullanılmıştır. Ancak, potasyum klorür ile giderim verimleri daha yüksek bulunmuştur. Potasyum klorür ile ampisilin ve kimyasal oksijen ihtiyacının tamamen giderilmesi sırasıyla 5 ve 60 dakika reaksiyon süresi sonunda gerçekleşirken; sodyum klorür ile sırasıyla 5 ve 90 dakika sonra gerçekleşmiştir. Sonuç olarak optimum elektrokimyasal reaksiyon koşulları 750 mg L-1 potasyum klorür ilavesi, pH 8 ve 50 mA cm-2 akım yoğunluğu olarak bulunmuştur. Bu çalışmanın sonucunda, ampisilinin bozunması için yeni nesil Sn/Sb/Ni-Ti anotları ile elektrokimyasal oksidasyon prosesleri, daha az reaksiyon süresi ihtiyacı, tam mineralizasyonun sağlanması ve pH ayarlama adımına ihtiyaç duyulmaması açısından gelecekteki uygulamalar için bu konuda umut verici görünmektedir. Physics ; Nuclear chemistry ; Chemistry Electrochemical Analysis and Applications ; Advanced oxidation water treatment ; Electrochemical sensors and biosensors
Authors: Samia Daikh | Dalila Ouis | Abdelghani Benyoucef | Benali Mouffok
Source: Research Square (preprint, 2022-01-17)
Field: Chemistry — Spectroscopy

Development of a New Hybrid Adsorbent Based on Polyaniline@Chitosan and Its Application to Acetaminophen Removal From Aqueous Solution Chitosan ; Polyaniline ; Adsorption ; Aqueous solution ; Acetaminophen ; Chemistry ; Nuclear chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Polymer ; Engineering ; Biochemistry Analytical Chemistry and Chromatography ; Chemical Synthesis and Reactions ; Electrochemical sensors and biosensors
Authors: Katarzyna Świderek | Susana Velasco‐Lozano | Miquel À. Galmés | Ion Olazabal | Haritz Sardón | Fernando López‐Gallego | Vicent Moliner
Source: Research Square (preprint, 2022-09-08)
Field: Materials Science — Biomaterials

Mechanistic studies of a lipase unveil a dramatic effect of pH on the selectivity toward the hydrolysis of PET oligomers Lipase ; Selectivity ; Hydrolysis ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Enzyme ; Catalysis biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: C. P. Rathod | N. R. Kadam | Shashikant C. Dhawale | M H Ghante | Ajitkumar Vijay Ingle | L N Barde
Source: International Journal of Health Sciences (article, 2022-06-23)
Field: Chemistry — Organic Chemistry

Synthesis and biological evaluation of 3, 4 -dihydropyrimidines thiones derivatives 3, 4-dihydropyrimidin-2(1H)-thiones, derivatives were synthesized by one pot solvent free green modified Biginelli cyclocondensation reaction catalyzed by triphenylphosphine as Lewis base. The structures of the synthesized compounds have been elucidated by IR, 1H NMR and elemental analysis. Synthesized compounds were screened for their antimicrobial screened against the E.coli and staphylococcus aureus, Salmonella typhi, Bacillus subtilis, Escherichia coli and antifungal activity against Aspergillus niger, Penecillium crysogenum, Aspergillus flavus, and Candida albicans. Aspergillus niger ; Bacillus subtilis ; Aspergillus flavus ; Chemistry ; Candida albicans ; Salmonella typhi ; Antimicrobial ; Escherichia coli ; Organic chemistry ; Antifungal ; Microbiology ; Bacteria ; Biology ; Biochemistry ; Food science Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Kirill Zinovjev
Source: ChemRxiv (preprint, 2022-09-06)
Field: Materials Science — Materials Chemistry

Electrostatic Embedding of Machine Learning Potentials This work presents a variant of an electrostatic embedding scheme that allows the embedding of arbitrary machine learned potentials trained on molecular systems in vacuo. The scheme is based on physically motivated models of electronic density and polarizability, resulting in a generic model without relying on an exhaustive training set. The scheme only requires in vacuo single point QM calculations to provide training densities and molecular dipolar polarizabilities. As an example, the scheme is applied to create an embedding model for the QM7 dataset using Gaussian Process Regression with only 445 reference atomic environments. The model was tested on SARS-CoV-2 protease complex with PF-00835231, resulting in predicted embedding energy RMSE of 2 kcal/mol, compared to explicit DFT/MM calculations. Embedding ; Polarizability ; Scheme (mathematics) ; Dipole ; Computer science ; Gaussian ; Statistical physics ; Set (abstract data type) ; Artificial intelligence ; Algorithm ; Theoretical computer science ; Machine learning ; Computational chemistry ; Physics ; Chemistry ; Mathematics ; Molecule ; Quantum mechanics ; Mathematical analysis Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Marco Chino | Luigi Di Costanzo | Linda Leone | Salvatore La Gatta | Antonino Famulari | Mario Chiesa | Angela Lombardi | Vincenzo Pavone
Source: Research Square (preprint, 2022-04-04)
Field: Materials Science — Materials Chemistry

Designed Rubredoxin miniature in a fully artificial electron chain triggered by visible light Rubredoxin ; Chain (unit) ; Nanotechnology ; Physics ; Materials science ; Chemistry ; Crystallography ; Quantum mechanics Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials ; Photochemistry and Electron Transfer Studies