jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lu Cheng | Xuning Chen | P. Hu | Xiaoming Cao
Source: ChemRxiv (preprint, 2022-01-21)
Field: Materials Science — Materials Chemistry

Advantages and Limitations of Hydrogen Peroxide for Direct Oxidation of Methane to Methanol at Mono-Copper Active Sites in Cu-Exchanged Zeolites The oxidant is a crucial factor affecting the performance of direct oxidation of methane to methanol (DMTM). It is still extremely challenging to realize one-pot DMTM using dioxygen. So far, hydrogen peroxide is still the most frequently reported green oxidant for DMTM with high selectivity of methanol. Aiming to achieve insights into the influence of oxidants on the DMTM performance and to improve catalysts, we computationally investigated the reaction mechanisms of DMTM using hydrogen peroxide at mono-copper sites in three kinds of Cu-exchanged zeolites with different sizes of the micropores. We identified the common advantage and limitations of hydrogen peroxide as the oxidant. In contrast to molecular oxygen, the O-O bond of hydrogen peroxide could be easily broken to produce reactive surface oxygen species, enabling the facile C-H bond activation of methane at a lower temperature. However, the radical-like mechanism for the C-H bond activation in DMTM using hydrogen peroxide makes the C-H bond breaking of methanol ineluctably superior to methane. This leads to the inevitable trade-off between selectivity and activity for DMTM. Moreover, the lower O-H bonding energy of hydrogen peroxide would also result in the significant self-decomposition of hydrogen peroxide. Despite the existence of these bottlenecks, the kinetic analysis manifests that it is still promising to improve catalysts to boost the performance of DMTM using hydrogen peroxide. Hydrogen peroxide ; Catalysis ; Chemistry ; Methanol ; Peroxide ; Selectivity ; Inorganic chemistry ; Copper ; Hydrogen ; Decomposition ; Methane ; Photochemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Javier Carrasco | Andrey A. Golov
Source: Research Square (preprint, 2022-06-22)
Field: Materials Science — Materials Chemistry

Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density Ion ; Solid-state ; Electrical conductor ; Electron ; Topology (electrical circuits) ; Electron density ; Materials science ; Physics ; Statistical physics ; Engineering physics ; Engineering ; Quantum mechanics ; Electrical engineering Machine Learning in Materials Science ; Ionic liquids properties and applications ; Catalysis and Oxidation Reactions
Authors: Sami Dursun
Source: Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2022-08-11)
Field: Materials Science — Materials Chemistry

CuCoO2 Parçacıkları ile Yeni Metal Oksit Kompozitlerin Üretimi ve Kirleticilerin Uzaklaştırılmasında Kullanılması Elektro-eğirme metodu ile sentezlenen metal oksit nanofiberleri üzerine hidrotermal yöntem ile sentezlenen delafosit parçacıkları ağırlıkça farklı oranlarda dekore edilerek heteroyapılı fotokatalizörler elde edilmiştir. Kalay kaynaklı metal oksitin, bakır kaynaklı delafositin ve oluşturdukları heteroyapılı malzemelerin mikroyapısal, morfolojik, optik ve elektrokimyasal özellikleri karakterize edilmiş ve bu malzemelerin başarılı bir şekilde üretildiği tespit edilmiştir. Ayrıca farklı ağırlık yüzdelerinde delafosit dekore edilen heteroyapıların aktiviteler sistematik olarak incelenmiş, en iyi sonucu veren numunenin Ağ.%0,40 delafosit içeren metal oksit nanofiberi olduğu görülmüştür. Bu fotokatalizör kullanılarak görünür ışık ışıması altında 90 dk’da metilen mavisi (MM) boyasının neredeyse tamamına yakınının (%95,8) bozunduğu tespit edilmiştir. Metal oksit nanofiber fotokatalizörüne kıyasla delafosit dekore edilmiş metal oksit fotokatalizörü MM boyasının bozunma hızında %58,5’lik bir artış sağlamıştır. Fotokatalitik aktivitedeki bu gelişme; metal oksit nanofiberinin dar bant aralığına sahip delafosit parçacıkları ile oluşturduğu heteroyapının daha fazla ışığı soğurumu sayesinde daha fazla e--h+ çifti oluşturması ile ilişkilendirilebilir. Metal ; Physics ; Nuclear chemistry ; Materials science ; Chemistry ; Metallurgy Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Yeongsu Cho | Aditya Nandy | Chenru Duan | Heather J. Kulik
Source: ChemRxiv (preprint, 2022-08-29)
Field: Chemistry — Inorganic Chemistry

DFT-based Multireference Diagnostics in the Solid State: Focusing on Metal-organic Frameworks When a many-body wave function of a system deviates far from a single reference determinant, high-level multireference methods are required to properly explain the system. Multireference diagnostics to estimate the magnitude of such static correlation have been primarily developed for molecular systems, with a range of computational costs from low to as costly as the full multi-reference calculation itself. We report the first application of low-cost multireference diagnostics on the solid state based on the fractional occupation number calculated with finite-temperature density functional theory (DFT). In order to compare the behavior of the diagnostics on solids and molecules, we select metal-organic frameworks (MOFs) as model materials, since their reticular nature provides an intuitive way of identifying molecular derivatives. Two possible molecular fragmentations are considered: 1) breaking it down into its substituent secondary building unit and linker components and 2) extracting it in a finite cluster with a single metal atom. We demonstrate that the DFT-based multireference diagnostics are equally applicable to solids as to molecules. The magnitude and spatial distribution of the multireference character of a MOF are found to have a good correlation with those of the molecular derivatives, which can be calculated much more affordably in comparison to the full MOF. The additivity feature of the multireference character discussed here suggests molecular derivatives as a good representation of a MOF, facilitating accurate and efficient high throughput screening of MOFs and other porous solids. Multireference configuration interaction ; Coupled cluster ; Chemistry ; Computational chemistry ; Molecule ; Density functional theory ; Statistical physics ; Physics ; Basis set Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystallography and molecular interactions
Authors: James Chapman | Nir Goldman
Source: Computational Materials Science (article, 2022-07-06)
Field: Materials Science — Materials Chemistry

Quantifying the atomistic free-volume morphology of materials with graph theory Characterization (materials science) ; Volume (thermodynamics) ; Voxel ; Computer science ; Graph ; Planar ; Free surface ; Materials science ; Biological system ; Statistical physics ; Nanotechnology ; Theoretical computer science ; Mechanics ; Artificial intelligence ; Physics ; Thermodynamics Machine Learning in Materials Science ; nanoparticles nucleation surface interactions ; Theoretical and Computational Physics
Authors: Tanmoy Maity | Pratibha Malik | Sumit Bawari | Soumya Ghosh | Jagannath Mondal | Ritesh Haldar
Source: Research Square (preprint, 2022-11-17)
Field: Chemistry — Inorganic Chemistry

Chemically routed interpore molecular diffusion in nanoporous thin films Abstract Transport diffusivity of molecules in a porous solid is constricted by the rate at which molecules move from one pore to the other, along the concentration gradient, i.e. by following Fickian diffusion. In heterogeneous porous materials, i.e. in the presence of pores of different sizes and chemical environments, diffusion rate and directionality remain tricky to estimate and adjust. In such a porous system, we have realized that molecular diffusion direction can be orthogonal to the concentration gradient. To experimentally determine this complex diffusion rate dependency and get insight of the microscopic diffusion pathway, we have designed a model nanoporous structure, metal-organic framework (MOF). In this model two chemically and geometrically distinct nanopores are spatially oriented by an epitaxial layer-by-layer growth method. The specific design of the nonporous channels and quantitative mass uptake rate measurements have indicated that the mass uptake is governed by the interpore diffusion along the direction orthogonal to the concentration gradient. This revelation allows chemically carving the nanopores, and accelerating the interpore diffusion and kinetic diffusion selectivity. Nanoporous ; Nanopore ; Diffusion ; Materials science ; Thermal diffusivity ; Molecular diffusion ; Porosity ; Porous medium ; Nanotechnology ; Fick's laws of diffusion ; Chemical physics ; Chemical engineering ; Chemistry ; Composite material ; Thermodynamics ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Block Copolymer Self-Assembly
Authors: Zheng Hu | Hui Li | Wenbo Zhao | Wei Zhou | Shi Hu
Source: Research Square (preprint, 2022-12-30)
Field: Materials Science — Materials Chemistry

Unveiling the True Micro-Structure in PdRu Immiscible Alloys and Its Application in Alkaline Hydrogen Evolution Reaction Hydrogen ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Engineering Hydrogen Storage and Materials ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: N Naqvi | See Verma | J Nava-Ramirez | A Pandey | H Kumar | P Pattnaik | M See Salve | F Pekergin | E See Aslan | E Pena | Y Cortes | H Pradhan | V Yesudasu | N Prasad | M Verma | C Puente | C Brosseau | I Lopez | P Pukhrambam | A Panda | A Pusane | J See Angjo | Y Qing | Y Sun | A Rahim | M See Umpierrez-Failache | A Raichur | K See Dixit | V Rajput | S See Shende | G Ramanathan | G Bhatt | E Ramon-Gallegos | I See Trejo-Santillan | C See Mendoza-Guevara | M Ramos-Godinez | I Trejo-Santillan | C Mendoza-Guevara | K Rao | J Sateesh | S Rashid | F Bashir | F Khanday | M Beigh | Q Ren | X See Tian | P Rewatkar | U Jayapiriya | V Rosas-Garcia | A Garcia-Pastrana | I Saenz-Tavera | D Sadighbayan | A Minhas-Khan | E Ghafar-Zadeh | C Saha | L Singh | M Salve | K Amreen | S Goel | S Santana-Krimskaya | K Guha | A Dutta | P Sengupta | A Sett | K Biswas | A Shaw | D Khurana | J Simonjan | B Unluturk | I Akyildiz | N Agrawal | B Kaushik | K Sinha | B Chakraborty | S Chaudhury | C Chaudhuri | S Chattopadhyay | C Das Mukhopadhyay | N Sinha | S Song | X Song
Source: IEEE Transactions on NanoBioscience (article, 2022-10-01)
Field: Materials Science — Materials Chemistry

2022 Index IEEE Transactions on NanoBioscience Vol. 21 Index (typography) ; Computer science ; World Wide Web Advanced Nanomaterials in Catalysis
Authors: Federico J. Hernández | Jordan M. Cox | Jingbai Li | Rachel Crespo‐Otero | Steven A. Lopez
Source: ChemRxiv (preprint, 2022-11-22)
Field: Chemistry — Physical and Theoretical Chemistry

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry Storing solar energy is a vital component of using renewable energy sources to meet the growing demands of the global energy economy. Molecular solar thermal (MOST) energy storage is a promising means to store solar energy with on-demand energy release. The light-induced isomerization reaction of norbornadiene (NBD) to quadricyclane (QC) is of great interest because of the generally high energy storage density (0.97 MJᐧkg–1) and long thermal reversion lifetime (t1/2, 300K = 8346 years). However, the mechanistic details of the ultrafast excited-state [2+2]-cycloaddition is largely unknown due to the limitations of experimental techniques in resolving accurate excited-state molecular structures. We now present a full computational study on the excited-state deactivation mechanism of NBD in the gas phase. Our multiconfigurational calculations [SA6-CASSCF(4,7)/ANO-S-VDZP] and non-adiabatic molecular dynamics simulations have enumerated the possible pathways with 600 S2 initial conditions for 300 fs. The predicted S2 and S1 lifetimes are reported (62 and 221 fs). The QC: NBD formation ratio is 1:5; the predicted quantum yield of QC is 9%, which underscores the potential of NBD for MOST materials. Our simulations also show the mechanisms of forming other possible reaction products and their quantum yields. Norbornadiene ; Excited state ; Quadricyclane ; Potential energy ; Isomerization ; Chemistry ; Chemical physics ; Photochemistry ; Atomic physics ; Physics Photochemistry and Electron Transfer Studies ; Organic Chemistry Cycloaddition Reactions ; Catalysis and Oxidation Reactions
Authors: Jordan De Jesus Silva | Christophe Copéret
Source: CHIMIA International Journal for Chemistry (article, 2022-04-27)
Field: Materials Science — Materials Chemistry

HTE and Data Analysis for Discovery and Molecular-level Understanding of Catalysts The combination of high-throughput experimentation (HTE) and data analysis is a valuable methodology for mechanistic interrogation and rational development of catalysts. In this article, we point out the general structure of HTE-data analysis workflow and illustrate how it can be applied with examples of olefin metathesis and cyanation reactions. Workflow ; Olefin metathesis ; Cyanation ; Computer science ; Throughput ; Catalysis ; Point (geometry) ; Nanotechnology ; Chemistry ; Materials science ; Metathesis ; Organic chemistry ; Database Machine Learning in Materials Science
Authors: Anna Hartmann | D Dedovets | Q Li | L Leclercq | V Nardello-Rataj | D Wang | P Liu | D Luo | A Banerjee | S Sarkar | J Shah | N Frederiks | E Bazan-Bergamino | C Johnson | B Phosphorescence | I Roy | J Zhang | F Niemeyer | F Izzo | C Wlper | C Daniliuc | B Tang | C Strassert | * Voskuhl* E | ; Zhu | Z.-W Ei | C.-X Chen | X.-H Xiong | Y. -Y Xiong | Z Zeng | W Wang | J.-J Jiang | Y. -N Fan | C.-Y Su | C Smedley | J | T | A Barrow | R Koelln | J Moses ; K. Ravn | M Johansen | T Skrydstrup ; Chemistry | J Hermens | A Jensma | B Feringa | K Zhang | Y Deng | X Shi | X Li | D Qi | B Jiang | Y Huang ; R. Lin | A Krajnc | Z Li | M Li | L Zhuang | S Smart | Z Zhu | D Appadoo | J Harmer | Z | A Buzanich | S Beyer | L Wang | G Mali | T Bennett | V Chen | J Hou* E
Source: Angewandte Chemie International Edition (article, 2022-01-14)
Field: Chemistry — Organic Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 4/2022 DNA NanodevicesIn their Communication (e202111836), JunSong,Lele Li et al. report amultivariate-gated DNAn anodevice for spatioselective imaging of pro-metastatic targets in extracellular microenvironments. INT ; Computer science ; Chemistry ; Programming language Click Chemistry and Applications ; Synthesis and Catalytic Reactions ; Carbon dioxide utilization in catalysis
Authors: Nadezhda Pavlukovich | Aleksey Kireynov | I.I. Tret'yakov | Aleksandr Tereshkov | Ivan Storozhuk
Source:  (article, 2022-01-01)
Field: Materials Science — General Materials Science

Obtaining polymer composite materials using the solution technology for the manufacture of prepregs The results of a study of polyethersulfone PES-12 synthesized at the Scientific and Educational Center "Composites of Russia" BMSTU, the structure of which was confirmed by IR spectroscopy and gel permeation chromatography, are presented. A combined solution-powder method for manufacturing prepregs based on a unidirectional carbon fabric and synthesized PES-12 has been developed. Experiments were carried out on the manufacture of samples of carbon composites from thermoplastic prepregs by hot pressing. The resulting carbon composites were studied by electron microscopy and tomography. Regularities of changes in the internal porosity of composites depending on the temperature conditions of their pressing are revealed. Materials science ; Composite material ; Thermoplastic polymer ; Pressing ; Thermoplastic ; Composite number ; Porosity ; Carbon fibers ; Polymer ; Scanning electron microscope ; Hot pressing ; Gel permeation chromatography Material Properties and Applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Polymer Science and Applications
Authors: Lucas Foppa | Thomas A. R. Purcell | Sergey V. Levchenko | Matthias Scheffler | Luca M. Ghiringhelli
Source: Physical Review Letters (article, 2022-07-25)
Field: Materials Science — Materials Chemistry

Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites Symbolic regression identifies nonlinear, analytical expressions relating materials properties and key physical parameters. However, the pool of expressions grows rapidly with complexity, compromising its efficiency. We tackle this challenge hierarchically: identified expressions are used as inputs for further obtaining more complex expressions. Crucially, this framework can transfer knowledge among properties, as demonstrated using the sure-independence-screening-and-sparsifying-operator approach to identify expressions for lattice constant and cohesive energy, which are then used to model the bulk modulus of ABO_{3} perovskites. Key (lock) ; Computer science ; Lattice (music) ; Nonlinear system ; Symbolic regression ; Independence (probability theory) ; Multilevel model ; Theoretical computer science ; Statistical physics ; Regression ; Mathematics ; Machine learning ; Physics ; Statistics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Thermal Expansion and Ionic Conductivity
Authors: Ivan Storozhuk | Maksim Orlov | Vyacheslav Bogachev | Aleksandr Kalinnikov | Nadezhda Pavlukovich
Source:  (article, 2022-01-01)
Field: Materials Science — General Materials Science

Polyurethane protective and anti-icing coating for structures for various purposes An effective protective and anti-icing material “Silafob” based on hydrophobic silane-containing polyurethane has been developed, which has good mechanical properties, abrasion resistance, high adhesion to metals, chemical resistance, and increased hydrophobicity. The effectiveness of the material has been tested on bench tests in high-speed dusty airflow and in the classical icing mode in Federal Autonomous Institution “Central Institute of Aviation Motors” (CIAM). Polyurethane ; Coating ; Silane ; Icing ; Materials science ; Composite material ; Abrasion (mechanical) ; Adhesion ; Heavy duty ; Airflow ; Engineering ; Mechanical engineering ; Automotive engineering ; Meteorology Material Properties and Applications
Authors: A. D. Simachev | Ivan Storozhuk | Nadezhda Pavlukovich | Elena Platonova | Ekaterina Platonova | Vladislav Shevtsov | Aleksandr Tereshkov
Source:  (article, 2022-01-01)
Field: Materials Science — Polymers and Plastics

Copolysulfones with increased heat resistance In order to obtain polyethersulfones with an increased glass transition temperature, copolyethersulfones were synthesized based on 4,4'-dioxydiphenylsulfone, phenolphthalein, and 4,4'-dichlorodiphenylsulfone. It is shown that with an increase in the content of elementary units based on phenolphthalein, the glass transition temperature of the copolymers smoothly increases by 25oC. The resulting copolymers were studied by differential scanning calorimetry, gel permeation chromatography, and thermogravimetric analysis. Phenolphthalein ; Differential scanning calorimetry ; Thermogravimetric analysis ; Glass transition ; Copolymer ; Gel permeation chromatography ; Materials science ; Heat resistance ; Permeation ; Polymer chemistry ; Chemical engineering ; Chemistry ; Polymer ; Composite material ; Organic chemistry ; Thermodynamics ; Physics Synthesis and properties of polymers ; Material Properties and Applications ; Polymer Science and Applications
Authors: Varun Kowndinya Shankar Prasad
Source: International Journal For Multidisciplinary Research (article, 2022-06-09)
Field: Chemistry — Physical and Theoretical Chemistry

Broadband Dielectric Spectroscopy: Fundamental Principles and Advanced Applications in Modern Materials Research Broadband Dielectric Spectroscopy (BDS) has emerged as one of the most powerful and versatile techniques for investigating the dynamic properties of materials across an extraordinarily wide frequency range, typically spanning from 10⁻⁶ Hz to 10¹² Hz. This comprehensive review explores the fundamental principles underlying dielectric spectroscopy, including polarization mechanisms, relaxation phenomena, and the mathematical frameworks that describe dielectric behavior. The paper examines the sophisticated instrumentation required for broadband measurements, including impedance analyzers, network analyzers, and time-domain spectrometers. Advanced applications are discussed across diverse fields, including polymer science, pharmaceutical research, biological systems, nanomaterials, and energy storage devices. Special attention is given to contemporary developments such as the study of ionic liquids, polymer electrolytes for batteries, protein dynamics, and complex heterogeneous materials. The review also addresses data analysis techniques, including fitting procedures and the interpretation of complex dielectric functions. Future perspectives highlight emerging applications in biomedicine, soft matter physics, and smart materials. This work serves as a comprehensive resource for researchers seeking to understand and apply BDS techniques in modern materials characterization, emphasizing both theoretical foundations and practical experimental considerations. Dielectric ; Broadband ; Polarization (electrochemistry) ; Dielectric spectroscopy ; Instrumentation (computer programming) ; Complex system Electrostatics and Colloid Interactions ; Dielectric materials and actuators ; Microfluidic and Bio-sensing Technologies
Authors: Vyacheslav Seleznev | Nikolay Chukov | Konstantin Dorofeev
Source:  (article, 2022-01-01)
Field: Materials Science — General Materials Science

Digital system for designing matrixes of self-regulating heating cables The paper describes a digital system for designing matrixes of self-regulating heating cables, consisting of the following subsystems: prediction of the electrically conductive properties of the matrix, prediction of the deformation-strength properties of the matrix, mathematical modeling of the relationship "composition-technology-properties", multifactorial modeling of the structure, 3D modeling of the composite semiconductor matrix, formation Database. The functionality of each subsystem is considered and their necessity is substantiated in the design of polymer composite materials with a positive thermal coefficient of electrical resistance. The possibility of both creating new semiconductor composite materials and selecting known compositions to meet specified technical requirements is substantiated. Composite number ; Materials science ; Matrix (chemical analysis) ; Electrical conductor ; Deformation (meteorology) ; Computer science ; Mechanical engineering ; Semiconductor ; Process engineering ; Composite material ; Engineering ; Optoelectronics Material Properties and Applications ; Engineering Technology and Methodologies