jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Devika Tripathi | Sunil Kumar | Jagannath Sahoo | Dinesh Kumar | Awani Kumar | D Dandekar | G Jayaprakasha | B Patil | G Raman | V Gaikar | T Ooya | S Lee | K Huh | K Park | Y Cho | J Lee | J Kim | S Kim | R Pinal | R Galinsky | J Park | W Lee | R Maheshwari | S Jawalker | F Jahan | S Patel | D Mehtani | A Indurkhya | A Padiyar | O Agrawal | K Rajpoot | Hydrotropy | M Rajput | S Sinha | K Sharma | M Soni | A Hassan | S Shantier | E Gad-Kariem | S Prasad | P Pandey | N Chaklan | S Singh | A Mohadikar | P Jain | M Nahar | N Jain | D Shubhadip | P Sandip | S Shete | A Yadav | A Dabke | S Sakhare | K Pandey | B Mishra | S Agrawal | S Tripathya | P Kara | A Majeed | N Balaji | S Rawat | S Jain | R Vinnakota | S Deveswaran | B Bharath | B Madhavan | D Kumar | P Amol | A Dhabale | A Mangal | S Bhadoriya | S Joshi | G Agrawal | A Gupta | D Arif
Source: Biointerface Research in Applied Chemistry (article, 2022-02-12)
Field: Chemistry — Spectroscopy

Technical Applications of Hydrotropes: Sustainable and Green Carriers Hydrotropes are amazingly water-solvent natural materials that focus on improving drugs’ dissolvability with poor aqueous solvency at elevated concentrations, just as in a water medium. Advances in the disintegration of ineffectively dissolvable mixes in fluid media expect a significant function in detailing medications, cleaning specialists, and individual consideration items. Besides, they are likewise of urgent importance identified with mechanical cycles, for example, crystallization and refinement. The end of dangerous solvents in compound cycles and their substitution by eco-accommodating solvents, i.e., hydrotropes, is a significant objective of current engineered science. The fluid arrangement of hydrotropes can be viewed as an ecologically favorable response medium and is safe, nonflammable, less expensive, and is inexhaustible. Attempts have been made to explore different domains of the hydrotropes, their believable functions, and exciting constitutes in expanded innovations to fill in as a superior substitution for toxic organic solvents like methanol, (CH3)2CO, DCM, ethers, including many other processes utilized in cutting edge research applications. Hydrotropes are dynamically engaged with various areas to upgrade and improve the dissolvability of inadequately water-solvent medications, explicitly BCS class II medications. Advances in their utility lead to their participation in extracting bioactive materials substance union of natural compounds. Hydrotropic agents had a compelling function as transporters for dynamic drug fixings. It also helps handle different items from drug to curative, agrochemical, and medication modifiers. Agrochemical ; Aqueous medium ; Biochemical engineering ; Environmental science ; Chemistry ; Organic chemistry ; Aqueous solution ; Biology ; Agriculture ; Ecology ; Engineering Analytical Chemistry and Chromatography ; Innovative Microfluidic and Catalytic Techniques Innovation ; Mesoporous Materials and Catalysis
Authors: Patricia Poths | Harry W. T. Morgan | Guangjing Li | Autumn Fuchs | Scott L. Anderson | Anastassia N. Alexandrova
Source: ChemRxiv (preprint, 2022-10-13)
Field: Materials Science — Materials Chemistry

Promoter-poison partnership protects platinum performance in coked cluster catalysts Deactivation via coking due to a lack of selectivity is a persistent problem for the longevity of Pt-based dehydrogenation catalysts. Ge as a promoter improves the exper- imental selectivity and stability of subnano Pt clusters. The origin of this improvement is self-limiting coking, to form a Pt4GeC2 cluster which is more stable and selective than the bare Pt4Ge cluster. In this paper we compare the dehydrogenation abilities of Pt4 and Pt4C2 with and Pt4Ge and Pt4GeC2 with DFT calculations in order to explore the origin of self-limiting coking in the presence of Ge. The unique stability of Pt4GeC2 is attributed to electron donation from Ge to the C2 atoms. This prevents the coke from drawing electrons from the Pt, which is the origin of deactivation via coking. Thus, we identify an electronic mechanism for coke deactivation and then use an electronically driven doping strategy to improve catalyst longevity. This differs from the common perception of coke deactivating via steric blocking of active sites.Furthermore, Pt4C2 and Pt4GeC2 show differences in kinetic accessibility of different isomers, which brings us into a new paradigm of sub-ensembles of isomers, where the dominant active sites are determined by kinetic stability under reaction conditions, rather than Boltzmann populations. Dehydrogenation ; Coke ; Catalysis ; Cluster (spacecraft) ; Limiting ; Selectivity ; Steric effects ; Chemistry ; Platinum ; Kinetic energy ; Chemical physics ; Electronic effect ; Materials science ; Computational chemistry ; Chemical engineering ; Stereochemistry ; Organic chemistry ; Physics ; Computer science Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Володимир Каплуненко | Микола Косінов
Source: InterConf (article, 2022-11-20)
Field: Chemistry — Organic Chemistry

Зміна парадигми каталізу: ломка стереотипів У статті запропоновано нову парадигму каталізу, що сформована як природний розвиток передових концепцій каталізу, таких як "електрон - каталізатор", "протон - каталізатор" і "концепція ступеня окиснення". Нова парадигма каталізу побудована на ідеї існування в природі всього лише двох універсальних каталізаторів, які здатні збільшувати реакційну здатність великого класу хімічних речовин. Доповнення концепцій "електрон - каталізатор", "протон - каталізатор" і "концепції ступеня окиснення" "концепцією двох зарядово-симетричних фундаментальних каталізаторів" дало змогу зробити важливі узагальнення в теорії каталізу, усунути суперечності, накопичені за тривалу історію каталізу, й отримати закони каталізу. Двох зарядово-симетричних каталізаторів виявилося достатньо, щоб, не вдаючись до незліченного сімейства традиційних каталізаторів, дати несуперечливі пояснення каталітичному феномену. Справжніми каталізаторами є фундаментальні об'єкти мікросвіту - елементарні частинки: електрон і протон. Численні речовини, які традиційно вважалися каталізаторами, такими не є. У новій парадигмі каталізу їм відведена роль попередників каталізаторів. Показано необхідність уточнення та зміни термінології каталізу. Спільним механізмом для каталітичних реакцій у різних видах каталізу є механізм, що ґрунтується на перенесенні електричних зарядів електронами та протонами і на зміні за їхньою участю ступеню окиснення реагентів. Розроблено естафетний донорно-акцепторний механізм як універсальний механізм каталізу. Усі хімічні реакції слід вважати каталітичними. Ті реакції, які традиційно відносили до некаталітичних реакцій, належать до класу автокаталітичних реакцій. У них каталізаторами є електрон або протон, а роль попередника виконує один із реагентів. Mathematics Sulfur-Based Synthesis Techniques ; Asymmetric Synthesis and Catalysis ; Radical Photochemical Reactions
Authors: Raja Ghosh | Francesco Paesani
Source: ChemRxiv (preprint, 2022-07-07)
Field: Chemistry — Inorganic Chemistry

Connecting the Dots for Fundamental Understanding of Structure-Photophysics-Property Relationships of COFs, MOFs, and Perovskites using a Multiparticle Holstein Formalism Photoactive organic and hybrid organic-inorganic materials, such as conjugated polymers, covalent organic frameworks (COFs), metal-organic frameworks (MOFs), and layered perovskites, display intriguing photophysical signatures upon interaction with light. Elucidating structure-photophysics-property relationships across a broad range of functional materials is nontrivial and requires our fundamental understanding of the intricate interplay among excitons (electron-hole pair), polarons (charges), bipolarons, phonons (vibrations), inter-layer stacking interactions, and different forms of structural and conformational defects. In parallel with electronic structure modeling and data-driven science that are actively pursued to successfully accelerate materials discovery, an accurate, computationally inexpensive, and physically-motivated theoretical model, which consistently makes quantitative connections with conceptually complicated experimental observations, is equally important. Within this context, the first part of this Perspective highlights a unified theoretical framework in which the electronic coupling as well as the local coupling between the electronic and nuclear degrees of freedom can be efficiently described for a wide range of quasiparticles with similarly structured Holstein-style Hamiltonians. The second part of this Perspective discusses excitonic and polaronic photophysical signatures in polymers, COFs, MOFs, and perovskites, and makes a unique attempt to bridge the gap between different research fields using a common theoretical construct - the Multiparticle Holstein Formalism. We envision that the synergistic integration of state-of-the-art computational approaches with the Multiparticle Holstein Formalism will help identify and establish new, transformative design strategies that will guide the synthesis and characterization of next-generation energy materials optimized for a broad range of optoelectronic, spintronic, and photonic applications. Exciton ; Polaron ; Nanotechnology ; Bridging (networking) ; Formalism (music) ; Supramolecular chemistry ; Electronic structure ; Photonics ; Materials science ; Physics ; Computer science ; Quantum mechanics ; Electron ; Molecule Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Perovskite Materials and Applications
Authors: Xianjun Yang | Zhuo Ya | Julia L. Zuo | Xinlu Zhang | Stephen Wilson | Linda Petzold
Source: arXiv (Cornell University) (preprint, 2022-10-22)
Field: Materials Science — Materials Chemistry

PcMSP: A Dataset for Scientific Action Graphs Extraction from Polycrystalline Materials Synthesis Procedure Text Scientific action graphs extraction from materials synthesis procedures is important for reproducible research, machine automation, and material prediction. But the lack of annotated data has hindered progress in this field. We demonstrate an effort to annotate Polycrystalline Materials Synthesis Procedures (PcMSP) from 305 open access scientific articles for the construction of synthesis action graphs. This is a new dataset for material science information extraction that simultaneously contains the synthesis sentences extracted from the experimental paragraphs, as well as the entity mentions and intra-sentence relations. A two-step human annotation and inter-annotator agreement study guarantee the high quality of the PcMSP corpus. We introduce four natural language processing tasks: sentence classification, named entity recognition, relation classification, and joint extraction of entities and relations. Comprehensive experiments validate the effectiveness of several state-of-the-art models for these challenges while leaving large space for improvement. We also perform the error analysis and point out some unique challenges that require further investigation. We will release our annotation scheme, the corpus, and codes to the research community to alleviate the scarcity of labeled data in this domain. Computer science ; Sentence ; Artificial intelligence ; Relationship extraction ; Natural language processing ; Annotation ; Information extraction ; Field (mathematics) ; Point (geometry) ; Action (physics) ; Information retrieval Machine Learning in Materials Science ; Topic Modeling ; Software Engineering Research
Authors: Farzad Farahmandzadeh | Mehdi Molaei | Hassan Alehdaghi | Mohammad Khanzadeh
Source: Research Square (preprint, 2022-08-17)
Field: Materials Science — Materials Chemistry

Luminescence carbon quantum dots: synthesis using pistachio as precursor, investigating optical properties, application for Co 2+ detection in water media and photodegradation of organic dyes Abstract In this research, carbon quantum dots (CQDs) were synthesized by using pistachio as precursor for the first time with a hydrothermal method in aqueous media. Synthesized QDs were characterized by different analyses such as X-ray diffraction (XRD), transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDS), field emission scanning electron microscopy (FESEM), Fourier transform-infrared spectroscopy (FT-IR), BET, Zeta potential, Raman, photoluminescence (PL) and UV-visible (UV-vis) spectroscopies. The Raman spectroscopy results showed 3.54 value for G/D ratio and this result confirmed that synthesized CQDs are composed of graphitic crystalline structure. Zeta potential measurement of CQDs showed that CQDs had negative charge in their surface and it confirmed a great stability for CQDs. CQDs had blue photo emission with a broad PL peak between 300 to 600 nm with quantum yield of 12%. TEM images showed that synthesized CQDs are spherical with a size of about 7 nm. Heavy metal sensitivity of CQDs were investigated by different heavy metal ions in water media and results showed that PL intensity of CQDs in presence of Co 2+ ions decreased and showed CQDs had sensitivity versus Co 2+ ions. Photocatalyst activity of CQDs were investigated by different dyes under visible and UV illuminations. The obtained results showed that methylene blue had better degradation with CQDs than methylene orange and rhodamine b. The radical scavenger's results obtained that electrons play the key role in photocatalyst process of CQDs with methylene blue under UV irradiation. Photoluminescence ; Raman spectroscopy ; Fourier transform infrared spectroscopy ; Materials science ; Photocatalysis ; Photodegradation ; Zeta potential ; Methylene blue ; Photochemistry ; Rhodamine B ; Transmission electron microscopy ; Spectroscopy ; Quantum yield ; Analytical Chemistry (journal) ; Chemistry ; Fluorescence ; Nanotechnology ; Nanoparticle ; Chemical engineering ; Optoelectronics ; Organic chemistry ; Catalysis Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Simone Gallarati | Puck van Gerwen | Rubén Laplaza | Sergi Vela | Alberto Fabrizio | Clémence Corminbœuf
Source: ChemRxiv (preprint, 2022-08-29)
Field: Materials Science — Materials Chemistry

OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the field of organocatalysis is mostly dominated by case-by-case studies, with a lack of transferable data-driven tools that facilitate both the exploration of a wider range of catalyst space and the optimization of reaction properties. For these reasons, we introduce OSCAR, a repository of thousands of experimentally derived or combinatorially enriched organocatalysts and their corresponding building blocks. We outline the fragment-based approach used for database generation and showcase the chemical diversity, in terms of functions and molecular properties, covered in OSCAR. The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance. Chemical space ; Organocatalysis ; Generative grammar ; Computer science ; Field (mathematics) ; Space (punctuation) ; Chemistry ; Biochemical engineering ; Catalysis ; Enantioselective synthesis ; Artificial intelligence ; Organic chemistry ; Mathematics ; Engineering ; Drug discovery Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Zisheng Zhang | Ziyang Wei | Philippe Sautet | Anastassia N. Alexandrova
Source: ChemRxiv (preprint, 2022-05-18)
Field: Chemistry — Electrochemistry

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions The rearrangement of Cu surfaces under electrochemical conditions has been demonstrated to play a key role in the surface activation for major electrocatalytic reactions. Despite the extensive experimental insights from surface-sensitive spectroscopic and microscopic methods, their spatial and temporal resolution are far from ideal. Theoretical investigations have also been challenged by the diversity of restructuring configurations, surface stoichiometry, adsorbate configurations, and the effect of electrode potential. Here, we tackle this complexity of the electrochemical interface by grand canonical DFT and global optimization techniques, which explore the chemical space of Cu(100) restructuring with varying applied potential and adsorbate coverage from first principles. We show that electroreduction conditions cause the formation of a shifted-row reconstruction on Cu(100), induced by hydrogen adsorption. The simulated STM images of the calculated reconstructed structures agree with experimental in situ STM images, which validates our results. The found shifted-row reconstruction is initiated and stabilized 1/6 ML H coverage since this weakens the Cu-Cu bonds between top- and sub-layer and at 1/3 ML fills all the created 3-fold hollow sites with H adsorbates. Different statistical models are used to study the potential- and pH-dependence of the surface stability diagram. The kinetics and dynamics of surface atoms are studied with BOMD simulations, and their dependence on H coverage and initial configuration is discussed. This manuscript provides rich insight into surface restructuring in electroreduction conditions, which is required for the understanding and rational design of Cu-based materials for electrocatalytic processes and beyond. Electrochemistry ; Surface reconstruction ; Adsorption ; Stoichiometry ; Chemical physics ; Electrode potential ; Chemistry ; Molecular dynamics ; Hydrogen ; Materials science ; Restructuring ; Electrode ; Surface (topology) ; Physical chemistry ; Computational chemistry ; Geometry Electrochemical Analysis and Applications ; Molecular Junctions and Nanostructures ; Surface Chemistry and Catalysis
Authors: Florian Fiesinger | Daniel Gaissmaier | Matthias van den Borg | Julian Beßner | Adri C. T. van Duin | Timo Jacob
Source: ChemRxiv (preprint, 2022-09-14)
Field: Materials Science — Biomaterials

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries One of the key challenges preventing the breakthrough of magnesium-ion batteries (MIB) is the formation of a passivating boundary layer at the Mg anode. To describe the initial steps of Mg anode degradation by O2 impurities, we have developed a Mg/O ReaxFF reactive force field description capable of accurately modeling the bulk, surface, adsorption, and diffusion properties of both metallic Mg and the salt MgO. We show that O2 immediately dissociates upon first contact with the Mg anode (modeled as Mg(0001), Mg(10m10)A, and Mg(10m11)), heating the surface to several 1000 K. The high temperature assists the further oxidation and forms a rocksalt interphase intersected by several grain boundaries. Among the Mg surface terminations, Mg(10m10)A is the most reactive, forming an MgO layer with a thickness of up to 25 Å. We also demonstrate the recrystallization of an amorphous MgO particle, which is obtained performing grand-canonical Monte Carlo simulations, into the rocksalt structure by thermal annealing at elevated temperatures. Our force field can be used to model the ongoing reactions in Mg-air batteries and constitutes an important step towards modeling the solid--electrolyte interface formation at the Mg anode. ReaxFF ; Materials science ; Electrolyte ; Anode ; Passivation ; Annealing (glass) ; Magnesium ; Chemical engineering ; Grain boundary ; Amorphous solid ; Adsorption ; Metallurgy ; Microstructure ; Layer (electronics) ; Nanotechnology ; Physical chemistry ; Chemistry ; Molecular dynamics ; Electrode ; Crystallography ; Computational chemistry Magnesium Alloys: Properties and Applications ; Magnesium Oxide Properties and Applications ; Advancements in Battery Materials
Authors: Mark A. Buckingham | Xiangkun Elvis Cao | Shuai Chang | Hong‐Yuan Chen | Qianjin Chen | Selvaraj Chinnathambi | Martin A. Edwards | Stefano Fornasaro | J. Justin Gooding | Caleb M. Hill | Ayumi Hirano‐Iwata | Ali Reza Kamali | Frédéric Kanoufi | Steffi Krause | Kazue Kurihara | Serge G. Lemay | Steven Linfield | Xu Liu | Yi‐Tao Long | Si‐Min Lu | Hui Ma | Bing‐Wei Mao | Gabriel N. Meloni | Svetlana Menkin | Shelley D. Minteer | Shane O’Neill | Popular Pandey | Hang Ren | Ben Slater | Zhong‐Qun Tian | Patrick R. Unwin | Dimitrios Valavanis | Alain Walcarius | Katherine A. Willets | Yanfang Wu | Li Xiao | Weilin Xu | Wenrong Yang | Yi‐Lun Ying | Zhu Zhang
Source: Faraday Discussions (article, 2022-01-01)
Field: Chemistry — Electrochemistry

Emerging electrochemical methods at the nanointerface: general discussion Alain Walcarius opened a general discussion of the paper by Dimitrios Valavanis: Thank you for your nice talk. In relation to what you did to evidence electrochemically induced calcium carbonate precipitation, do you think that you could combine your system with a quartz crystal microbalance to Electrochemistry ; Chemistry ; Nanotechnology ; Computer science ; Materials science ; Electrode ; Physical chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electronic and Structural Properties of Oxides
Authors: Federico J. Hernández | Jordan Cox | Jingbai Li | Rachel Crespo‐Otero | Steven A. Lopez
Source: ChemRxiv (preprint, 2022-11-23)
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