jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eugen Hruška | Ariel Gale | Fang Liu
Source: ChemRxiv (preprint, 2021-09-29)
Field: Materials Science — Materials Chemistry

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models Prediction of redox potentials is essential for catalysis and energy storage. Although density functional theory (DFT) calculations have enabled rapid redox potential predictions for numerous compounds, prominent errors persist compared to experimental measurements. In this work, we develop machine learning (ML) models to reduce the errors of redox potential calculations in both implicit and explicit solvent models. Training and testing of the ML correction models are based on the diverse ROP313 dataset with experimental redox potentials measured for organic and organometallic compounds in a variety of solvents. For the implicit solvent approach, our ML models can reduce both the systematic bias and the number of outliers. ML corrected redox potentials also demonstrate less sensitivity to DFT functional choice. For the explicit solvent approach, we significantly reduce the computational costs by embedding the microsolvated cluster in implicit bulk solvent, obtaining converged redox potential results with a smaller solvation shell. This combined implicit-explicit solvent model, together with GPU-accelerated quantum chemistry methods, enabled rapid generation of a large dataset of explicit-solvent-calculated redox potentials for 165 organic compounds, allowing detailed investigation of the error sources in explicit solvent redox potential calculations. Redox ; Solvation ; Solvent ; Chemistry ; Solvent models ; Density functional theory ; Solvent effects ; Implicit solvation ; Computational chemistry ; Embedding ; Chemical physics ; Computer science ; Organic chemistry ; Artificial intelligence Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Free Radicals and Antioxidants
Authors: I. U. Emenike | Leo C. Osuji | M. C. Onojake
Source: Asian Journal of Chemical Sciences (article, 2021-07-27)
Field: Materials Science — Biomaterials

Physicochemical Evaluation of Eichhornia crassipes and Pennisetum purpureum used for Production of Drilling Mud Additives Cellulose isolated from Eichhornia crassipe (Water hyacinth) and Pennisetum purpureum (elephant grass) were evaluated using Fourier Transform Infra-Red spectroscopy and standard analytical methods for production of drilling mud. The physico-chemical analyses were carried out after chlorination and alkaline process using sodium chlorite and sodium hydroxide for the extraction of cellulose from the two biomass samples under same experimental conditions. Results of physico-chemical analysis of Eichhornia crassipes showed pH: 7.30; conductivity 0.028; bulk density 0.1097g/ml. Pennisetum purpureum showed pH: 7.50; conductivity 0.192; bulk density 0.1378g/ml. Pennisetum purpureum has a higher cellulose yield of 31.39% compared with Eichhornia crassipes with a percentage cellulose yield of 21.88%. Both biomass samples have Herzberg strain of Violet-blue. The results of the Fourier Transform Infra-Red spectroscopy showed prominent peaks at 3353-3164, 1655, 1629, 1320, 1033 and 1019 cm-1. The broad absorption bands around 3353-3164 cm-1 indicated stretching of –OH groups due to inter-molecular and intra-molecular hydrogen bonds of polymeric compounds. The sharp bands at 1655 cm-1 and 1629 cm-1 showed C=C stretch of aromatics. The sharp absorption bands observed at 1320, 1019 and 1033 cm-1 were characteristic of C—O stretch and C—O—C asymmetric stretch of cellulose. The FTIR results proved that the products extracted from the two samples were aromatic hydroxyl compounds. The results of the physicochemical analyses showed that cellulose isolated from the biomass samples which are persistent noxious weeds that invade the aquatic and terrestrial environment can be utilized in industrial applications for drilling fluid production. Pennisetum purpureum ; Eichhornia crassipes ; Cellulose ; Sodium hydroxide ; Chemistry ; Fourier transform infrared spectroscopy ; Biomass (ecology) ; Nuclear chemistry ; Extraction (chemistry) ; Materials science ; Botany ; Chromatography ; Agronomy ; Organic chemistry ; Chemical engineering ; Aquatic plant ; Biology Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Plant tissue culture and regeneration
Authors: Lesley Tobin
Source: Figshare (article, 2021-03-16)
Field: Materials Science — Materials Chemistry

NanoSafety Cluster Newsletter #22 March 2021 In this issue, our Coordination Team update highlights, among other activities, the NanoHarmony webinar being held on 17th March, and the recent innovative developments of the Safe-By-Design initiatives. Meanwhile, for those who would like to follow up on the NSC Education and Training days at nanoSAFE, the videos are now available on our Youtube Channel (p3) as a playlist. The New Projects section introduces four new initiatives that are working from the Safe &amp; Sustainable by Design and Safety Innovation Approach perspectives. Following this, Project News brings you the latest updates from a number of current initiatives (see contents). From p.24, you can discover more about five micro-/nano-plastics projects that kick off next month with the aim of finding out more about the health impacts of mnps on the human body. These projects will be forming an mnp cluster: more will be announced in the next NSC Newsletter. In the Publications section, PATROLS and NANORIGO have a number of papers now available. Links to new research in neurotoxicology and particle and fibre toxicology are also highlighted. BIORIMA then offers a virtual library of research that’s highlighted every week on twitter. The busy Events section announces key forthcoming conferences which, inevitably, will be held online for the first half of this year at least. NanoTox 2021 is open for registration. Meanwhile, at ENF21, a number of NSC projects will be showcasing their outputs and activities. Registration now for free. It’s also worth noting that the European Research and Innovation Days will be held earlier this year from 23rd - 24 June 2021. Cluster (spacecraft) ; Computer science ; Operating system Advanced Nanomaterials in Catalysis
Authors: Kathleen L. Neeley | James Neeley
Source: Bulletin for the history of chemistry (article, 2021-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

A wave of women chemists: Mary Elvira Weeks and her University of Kansas colleagues YearsGottlieb was an accidental chemist.Starting out, she had no particular career in mind; she simply wanted to go to college.Arriving at the University of Kansas in 1918, the possibilities she found were, in her words, "like walking into a candy store I majored in everything my freshman year" (14).She was born on November 23, 1900, in Pleasanton, Kansas, south of Kansas City, the second of six children in the only Jewish family in town.Her immigrant parents worked at and later owned a dry goods store there.Her father "wanted us all to go to college," she said.Pleasanton High School, where Gottlieb was valedictorian in 1918, did not teach chemistry.At the University of Kansas, where she enrolled that fall, the course offerings were dazzling (15): I was so overwhelmed that I chose the one course that would take the longest time to conquer: an M.D.So I began to take prerequisites for the MD, such as bacteriology, chemistry, other sciences.But then I thought that with such Gerontology ; Psychology ; Medicine History and advancements in chemistry
Authors: Ali Kılıçer
Source: Van Yüzüncü Yıl University Academic Data Management System (article, 2021-12-09)
Field: Chemistry — Inorganic Chemistry

Obtaining Nanomaterials from Erciş Pumice with Polyvinyl Alcohol Polyvinyl alcohol ; Nanomaterials ; Pumice ; Nanoparticle ; Nanotoxicology Pigment Synthesis and Properties ; Clay minerals and soil interactions ; Advanced Cellulose Research Studies
Authors: Fabrice Lorignon
Source:  (preprint, 2021-12-01)
Field: Chemistry — Inorganic Chemistry

Assemblage Monolithique de Metal-Organic Frameworks (MOFs) pour le traitement d'effluents Les MOFs sont des matériaux hybrides présentant des propriétés intéressantes, telles que la stabilité thermique et une surface spécifique élevée, pour la catalyse, la séparation des composés ou la purification des gaz. Cependant, le résultat de la synthèse est une poudre cristalline, et la mise en forme en matériaux poreux des MOFs est nécessaire pour un mode d’application plus large en dehors du procédé en batch. La mise en forme doit être réalisée sans la perte totale des propriétés des MOFs. Le templating par émulsions de Pickering stabilisées par des MOFs est une technique utilisée dans la littérature pour incorporer des particules dans des matériaux à porosité hiérarchisée (monolithe). Dans la littérature, les propriétés finales des monolithes sont mises en avant tandis que les microstructures des émulsions sont rarement décrites avec précision. L’étude à travers cette thèse consiste dans un premier temps à la caractérisation des propriétés microstructurales et rhéologiques des émulsions de Pickering stabilisées uniquement par des particules de MOFs. La phase continue de l’émulsion est ensuite polymérisée pour la formation de monolithes poreux (polyHIPEs) dont les macropores sont une réplique des gouttelettes. La mesure hydrodynamique des pertes de charges montre une bonne circulation des fluides à travers les pores des polyHIPEs. Cependant, le procédé de mise en forme réduit considérablement la surface accessible des MOFs car les particules sont piégées dans le polymère. La dernière étape de cette étude est donc l’optimisation de la mise en forme. Il a été démontré qu’il est possible d'augmenter la surface accessible des MOFs dans le polyHIPE tout en maintenant une macroporosité interconnectée. Pour cela, la mouillabilité des particules est ajustée par l'adsorption de molécules perfluorées pour ainsi rendre les MOFs plus hydrophobes. L’adsorption modifie l’angle de contact ainsi que la position des particules à l'interface huile/eau de l'émulsion. De cette façon, la surface spécifique accessible grandit à travers le regain de la microporosité des MOFs dans les polyHIPEs lorsque la phase aqueuse est polymérisée. Metal-organic framework ; Effluent ; Nanotechnology ; Environmental chemistry ; Materials science ; Environmental science ; Waste management ; Chemistry ; Engineering ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications
Authors: R. Sagayaraj | S. Aravazhi | G. Chandrasekaran
Source: Research Square (preprint, 2021-03-25)
Field: Materials Science — Materials Chemistry

Microstructure and Magnetic properties of ferrite nanoparticles synthesized by Co-precipitation method Microstructure ; Materials science ; Coprecipitation ; Ferrite (magnet) ; Nanoparticle ; Chemical engineering ; Precipitation ; Magnetic nanoparticles ; Metallurgy ; Nanotechnology ; Composite material ; Engineering ; Physics ; Meteorology Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Multiferroics and related materials
Authors: Dario Caramelli | Jarosław M. Granda | S. Hessam M. Mehr | Dario Cambié | Alon Henson | Leroy Cronin
Source: ChemRxiv (preprint, 2021-04-08)
Field: Materials Science — Materials Chemistry

A Reactivity First Approach to Autonomous Discovery of New Chemistry We present a robotic chemical discovery system capable of learning the generalized notion of reactivity using a neural network model that can abstract the reactivity from the identity of the reagents. The system is controlled using an algorithm that works in conjunction with this learned knowledge, the robot was able to autonomously explore a large number of potential reactions and assess the reactivity of mixtures, including unknown datasets, regardless the identity of the starting materials. The system identified a range of chemical reactions and products, some of which were well-known, some new but predictable from known pathways, but also some unpredictable reactions that yielded new molecules. The search was done within a budget of 15 inputs combined in 1018 reactions, which allowed us not only to discover a new photochemical reaction, but also a new reactivity mode for a well-known reagent (p-toluenesulfonylmethyl isocyanide, TosMIC). This involved the reaction of six equivalents of TosMIC in a ‘multi-step, single-substrate’ cascade reaction yielding a trimeric product in high yield (47% unoptimized) with formation of five new C-C bonds involving sp-sp2 and sp-sp3 carbon centres. Analysis reveals that this transformation is intrinsically unpredictable, demonstrating the possibility of reactivity-first robotic discovery of unknown reaction methodologies without requiring human input. Reactivity (psychology) ; Reagent ; Chemistry ; Combinatorial chemistry ; Computer science ; Biochemical engineering ; Biological system ; Organic chemistry ; Biology Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Computational Drug Discovery Methods
Authors: Yue Wan | Xin Li | Xiaorui Wang | Chang‐Yu Hsieh | Ben Liao | Xiaojun Yao | Shengyu Zhang
Source: Research Square (preprint, 2021-12-14)
Field: Materials Science — Materials Chemistry

NeuralTPL: a deep learning approach for efficient reactionspace exploration CASP ; Computer science ; Novelty ; Chemical space ; Artificial intelligence ; Deep learning ; Machine learning ; Pace ; Data science ; Protein structure prediction ; Chemistry ; Bioinformatics ; Biology ; Drug discovery Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Florian Traon
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2021-06-03)
Field: Materials Science — Biomaterials

Study the adhesion of benthic diatoms and antifouling potential of copper loaded zeolites Biofouling development on anthropic infrastuctures remain a permanent issue causing economic and environmental damages. This phenomenon created by diverse trophic leve;s generally begin with the microfouling step, mainly composed of bacteria and microalgae, and the macrofouling one represented by the settlement of macroalgae and molluscs. To fight against this fouling, the development of antifouling strategies is crucial. Recently, pollution caused by these coatings has stimulated the research for efficient and green systems. The aim of this thesis is to study the adhesion of benthic diatoms, well known to adapt to different surfaces. On another hand, the use of copper loaded zeolites is evaluated to limit the adhesion and development of fouling diatoms. Firstly, microscopic and sequencing identification of fouling diatoms allow to determine the main genus present on antifouling coatings. Secondly, the activities of zeolites, pure or copper loaded, on the microalgae Cylindrotheca closterium and Amphora sp. are evaluated. These results highlight the mode of action of zeolites on diatoms. Then, zeolites are integrated in bio-based polymer coatings to determine their efficiency to inhibit diatom adhesion. Finally, the analyses of monosaccharidic and amino acid compositions of diatom adhesives is realized following their adhesion on substrates with different surface properties. Biofouling ; Copper ; Benthic zone ; Adhesion ; Chemical engineering ; Oceanography ; Chemistry ; Environmental science ; Environmental chemistry ; Materials science ; Geology ; Composite material ; Engineering ; Metallurgy ; Biochemistry ; Membrane Diatoms and Algae Research
Authors: Dominik E. Dosch
Source: Electronic Theses of LMU Munich (Ludwig-Maximilians-Universität München) (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Synthesis, characterization, scale-up and investigation of structure-property relationships of high energy density materials Previous reports showed, that tris(2,2,2-trinitroethoxy)methane, also known as tris(2,2,2-trinitroethyl) orthoformate or trinitroethyl formate (TNEF), exhibits a very high potential for application due to its excellent energetic properties and compatibility with state-of-the-art binder systems for composite propellants.However, TNEF was never produced on a scale exceeding a few grams.In this work, a scaled and optimized synthetic procedure for the manufacturing of elemental analysis pure TNEF in a 100 g pre-technical scale is described.Applied optimizations focus on the cost of the synthesis and improvements regarding a greener purification process.Acceptable yields were achieved in the 100 g scale and the described synthetic procedure could be easily applied in the technical scale in the next step.This could stimulate a broader application of TNEF as an environmentally benign high energy density oxidizer for composite propellants. Characterization (materials science) ; Scale (ratio) ; Property (philosophy) ; Energy (signal processing) ; Materials science ; Mathematics ; Statistics ; Physics ; Nanotechnology Boron and Carbon Nanomaterials Research ; Intermetallics and Advanced Alloy Properties ; High-pressure geophysics and materials
Authors: Ahmet Kunduracıoğlu
Source: Academic Platform Journal of Engineering and Smart Systems (article, 2021-01-29)
Field: Chemistry — Organic Chemistry

Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups Yeni bir N-Heterosiklik karben tuzu olan 1,3-bis (N-(3-etil) fitalimid)-benzimidazol-3-yum bromr (BEFIBR) yksek (%83) verimle sentezlenmitir. Sentezlenen tuzun FT-IR ve 1 H ve 13 C NMR deneysel olarak llmtr. Bu lmlerde, karben C'u 169.35 ppm'de ve asidik karben H'i ise 9.65ppm'de gzlenmitir. SPARTAN-14 kuantum kimya paket yazlm kullanlarak kuantum mekaniksel hesaplamalar gerekletirilmitir. Temel enerji ve spektroskopik deerlerin hesaplanmasnda "Younluk Fonksiyonel Kuram" (DFT/EDF2) yntemi ve 6-31G* temel seti kullanlmtr. Bu hesaplamalar sonucunda ba uzunluklar, ba alar FT-IR ve 1 H ve 13 C spektrumlar hesaplanmtr. Hesaplanan deerler, deneysel deerlere son derece yakndr. Ckarben 169.3ppm ve asidik H ise 9.62ppm olarak bulunmutur. Bylece molekln uzaysal duruu da tahmin edilmitir. Hesaplanan deerler ile deneysel yntemle Benzimidazole ; Density functional theory ; Phthalimide ; Chemistry ; Bond length ; Bromide ; Molecular geometry ; Basis set ; Computational chemistry ; Molecule ; Salt (chemistry) ; Proton NMR ; Physical chemistry ; Stereochemistry ; Organic chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthesis and properties of polymers ; Microwave-Assisted Synthesis and Applications
Authors: Glauco S. Maciel
Source:  (preprint, 2021-07-22)
Field: Chemistry — Physical and Theoretical Chemistry

Pushing the Limits of Luminescence Thermometry: Probing the Temperature of Proteins in Cells Proteins are involved in numerous cellular activities such as transport and catalysis. Misfolding during biosynthesis and malfunctioning as a molecular machine may lead to physiological disorders and metabolic problems. Protein folding and mechanical work may be viewed as thermodynamic energetically favorable processes in which stochastic nonequilibrium intermediate states may be present with conditions such as thermal fluctuations. In my opinion, measuring those thermal fluctuations may be a way to access the energy exchange between the protein and the physiological environment and to better understand how those nonequilibrium states may influence the misfolding/folding process and the efficiency of the molecular engine cycle. Here, I discuss luminescence thermometry as a possible way to measure those temperature fluctuations from a single molecule experimental perspective with its current technical limitations and challenges. Non-equilibrium thermodynamics ; Folding (DSP implementation) ; Work (physics) ; Protein folding ; Luminescence ; Thermal ; Thermal fluctuations ; Chemical physics ; Measure (data warehouse) ; Chemistry ; Nanotechnology ; Physics ; Biophysics ; Materials science ; Computer science ; Thermodynamics ; Biology ; Engineering ; Optoelectronics ; Biochemistry ; Mechanical engineering thermodynamics and calorimetric analyses ; Protein Structure and Dynamics ; Photoreceptor and optogenetics research
Authors: Н. А. Ибадов | М. А. Самадов | С. Ш. Маммадзаде | Ф. Ю. Гумбатов | М. А. Курбанов
Source: Himičeskaâ bezopasnostʹ. (article, 2021-06-24)
Field: Chemistry — Inorganic Chemistry

Radiolytic decomposition of organochlorine pesticides in soil Изучена кинетика радиолитического разложения хлорорганических пестицидов (ХОП) в почве, в поглощенных дозах 10,8 кГр и 36,0 кГр при γ-облучении (60Со) и рассчитаны радиационно-химические выходы процессов радиолитического разложения. Выявлено, что степень разложения пестицидов при поглощенной дозе 36,0 кГр составляет более 70%. Радиационно-химические выходы составляют (2,10 - 494) ∙ 10-8 молекул / 100 эВ для отдельных пестицидов. The Kinetics of radiolytic decomposition of organochlorine pesticides (OCPs) in soil under γ-irradiation (using Co source) at absorbed doses 10.8 kGy and 36.0 kGy were studied. Radiation-chemical yields of radiolitic decomposition processes were calculated. It was revealed that the decomposition of pesticides at the absorbed dose of 36.0 kGy is more than 70%, radiation-chemical yields are in the range of (2.10 - 494)∙10-8 molecule/100 eV for individual pesticides. Organochlorine pesticide ; Decomposition ; Pesticide ; Environmental chemistry ; Environmental science ; Radiolysis ; Chemistry ; Ecology ; Biology ; Organic chemistry Radioactive element chemistry and processing ; Radioactive contamination and transfer
Authors: Kostiantyn Simeyko | A.I. Malinouski | S.O. Karsim | Mykola Sydorenko | Антоніна Дмитрівна Кустовська | Oleksandr Liaposhchenko | S. V. Kupriyanchuk
Source: Energy Technologies & Resource Saving (article, 2021-09-20)
Field: Materials Science — Materials Chemistry

INVESTIGATION OF THE PROCESS OF OBTAINING PYROCARBON IN AN ELECTROTHERMAL FLUIDIZED BED Carbon materials with a wide range of performance properties are used in various science, technology, and industry fields. For example, Pyrocarbon has the prospect of being used in nuclear power engineering, special metallurgy, aerospace technologies, heat exchange equipment, medicine, mechanical engineering, reactor building and other industries. The research described in the article aims to study the process of obtaining pyrocarbon in an electrothermal fluidized bed. The research is based on experimental methods of studying the process of obtaining pyrolytic carbon. Pyrocarbon is precipitated during pyrolysis (thermal destruction) of hydrocarbons in an electrothermal fluidized bed reactor. Natural gas was used as a fluidizing agent, and crushed fine electrode graphite of the GE model was used as a fluidized bed. When producing batches of pyrocarbon material, taking into account that the particle size will increase, these particles were crushed and subsequently used as a fluidized bed, thereby replacing graphite with pyrocarbon. As a result of the experimental studies carried out in the reactor with the electrothermal fluidized bed reactor, the batches of pyrocarbon material that were produced based on artificial graphite were produced. Studies using electron microscopy showed a change in the color and structure of the pyrocarbon coating depending on the processing cycle in the electrothermal fluidized bed reactor at temperatures of 900–1200 °C. Diffractometric analysis showed that pyrocarbon was identified in the treated material. Therefore, the adequacy of the method for calculating the heat balance has been confirmed. Bibl. 36, Fig. 7, Table 1. Fluidized bed ; Pyrolytic carbon ; Graphite ; Materials science ; Pyrolysis ; Coating ; Carbon fibers ; Incoloy ; Composite material ; Metallurgy ; Chemical engineering ; Chemistry ; Organic chemistry ; Corrosion Thermal and Kinetic Analysis ; Rocket and propulsion systems research ; Thermochemical Biomass Conversion Processes