jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Daniel Lach | Uladzislau Zhdan | Adam Smoliński | Jarosław Polański
Source: International Journal of Molecular Sciences (review, 2021-05-13)
Field: Materials Science — Materials Chemistry

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem (1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or drug candidates in online databases. In contrast, there is not a single database that registers a real conversion, TON or TOF data for catalysts. All of the data are molecular descriptors or material properties, which are mainly of a calculation origin. (2) Results: Here, we explain the reason for this. We reviewed the data handling and sharing problems in the design and discovery of catalyst candidates particularly, material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design and the online databases for catalyst design. (3) Conclusions: Material design requires a property prediction step. This can only be achieved based on the registered real property measurement. In reality, in catalyst design and discovery, we can observe either a severe functional property deficit or even property famine. Property (philosophy) ; Computer science ; Rational design ; Database ; Catalysis ; Coding (social sciences) ; Data sharing ; Material Design ; Data mining ; Chemistry ; Nanotechnology ; Materials science ; Mathematics ; World Wide Web ; Medicine ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Alexander Zlobin | Igor D. Diankin | Sergey V. Pushkarev | Andrey V. Golovin
Source: Molecules (article, 2021-09-26)
Field: Materials Science — Materials Chemistry

Probing the Suitability of Different Ca2+ Parameters for Long Simulations of Diisopropyl Fluorophosphatase Organophosphate hydrolases are promising as potential biotherapeutic agents to treat poisoning with pesticides or nerve gases. However, these enzymes often need to be further engineered in order to become useful in practice. One example of such enhancement is the alteration of enantioselectivity of diisopropyl fluorophosphatase (DFPase). Molecular modeling techniques offer a unique opportunity to address this task rationally by providing a physical description of the substrate-binding process. However, DFPase is a metalloenzyme, and correct modeling of metal cations is a challenging task generally coming with a tradeoff between simulation speed and accuracy. Here, we probe several molecular mechanical parameter combinations for their ability to empower long simulations needed to achieve a quantitative description of substrate binding. We demonstrate that a combination of the Amber19sb force field with the recently developed 12-6 Ca<sup>2+</sup> models allows us to both correctly model DFPase and obtain new insights into the DFP binding process. Molecular dynamics ; Substrate (aquarium) ; Process (computing) ; Diisopropyl fluorophosphate ; Force field (fiction) ; Nerve agent ; Computer science ; Biochemical engineering ; Task (project management) ; Chemistry ; Biological system ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Computational chemistry ; Artificial intelligence ; Enzyme ; Engineering ; Systems engineering ; Biochemistry ; Biology ; Acetylcholinesterase Enzyme Structure and Function ; Biochemical and Molecular Research ; Protein Structure and Dynamics
Authors: Corentin Pigot | Guillaume Noirbent | Thanh‐Tuân Bui | Sébastien Peralta | Sylvain Duval | Didier Gigmès | Malek Nechab | Frédéric Dumur
Source: New Journal of Chemistry (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Synthesis, and the optical and electrochemical properties of a series of push–pull dyes based on the 4-(9-ethyl-9<i>H</i>-carbazol-3-yl)-4-phenylbuta-1,3-dienyl donor A series of twelve dyes based on the 4-(9-ethyl-9<italic>H</italic>-carbazol-3-yl)-4-phenylbuta-1,3-dienyl donor were prepared with electron acceptors varying in their structures but also in their electron-withdrawing ability. Chemistry ; Series (stratigraphy) ; Electrochemistry ; Electron ; Combinatorial chemistry ; Organic chemistry ; Physical chemistry ; Electrode Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials
Authors: Manas Kumar Mandal | Manas Barai | Habiba Sultana | Emili Manna | Dulal Musib | Dilip K. Maiti | Amiya Kumar Panda
Source: Journal of Oleo Science (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Interfacial and Aggregation Behaviour of Sodium Dodecyl Sulphate Induced by Ionic Liquids Aggregation studies of anionic surfactant sodium dodecyl sulphate (SDS) was investigated in aqueous 1-butyl-3-methylimidazolium chloride [bmim]Cl and N-butyl-N-methyl pyrrolidinium tetrafluoroborate [bmp]BF4 ionic liquid (IL) solutions respectively. Systems were studied by surface tension, conductance, UV-VIS absorption/emission spectroscopy and dynamic light scattering. Critical micelle concentration (CMC) values gradually decreased with increasing IL concentration which indicates synergistic interaction between ILs and SDS. Gibbs free energy change results demonstrated spontaneous micellization induced by ILs; however the effect of ILs were not similar to the corresponding regular salts (NaCl and NaBF4). Aggregation number (n) of micelles, determined by fluorescence quenching method, indicate that the ‘n’ values increase with increasing ILs concentration, induced by the oppositely charged IL cation. Size of the micelles, determined by dynamic light scattering studies, increased with increasing ILs concentration, which were due to the formation of larger aggregates; the aggregates are considered to be comprised of the anionic surfactant with a substantial proportion of ILs cation as the bound counter ions. Such studies are considered to shed further light in the fundamentals of IL induced micellization as well as in different practical applications. Dynamic light scattering ; Chemistry ; Ionic liquid ; Micelle ; Aggregation number ; Pulmonary surfactant ; Aqueous solution ; Critical micelle concentration ; Surface tension ; Inorganic chemistry ; Tetrafluoroborate ; Gibbs free energy ; Sodium ; Quenching (fluorescence) ; Ion ; Chloride ; Fluorescence ; Physical chemistry ; Chemical engineering ; Organic chemistry ; Nanoparticle ; Thermodynamics Surfactants and Colloidal Systems ; Ionic liquids properties and applications ; Photochemistry and Electron Transfer Studies
Authors: Ludwig Waibel | Konstantin Kapfer | Christoph Hepfner | Andreas Mittelbach | Stefan A. Funken | Lutz Krüger
Source: Materials and Corrosion (article, 2021-08-03)
Field: Materials Science — Materials Chemistry

Edge delamination width prediction of 3D body‐in‐white part by finite element‐based corrosion simulation and neural networks Abstract The edge corrosion simulation of Kapfer et al. is used to extract time‐dependent delamination widths of metal sheet edges with different spatial orientations, encoded by edge classes and angular displacements with respect to the ground. The corrosion behavior of the edges of a body‐in‐white part is examined with respect to the spatial orientation and compared to the simulated delamination widths, demonstrating that the edge corrosion simulation is also able to model more complex structures. Since scaling the finite element method‐based corrosion simulation to the whole part requires a lot of memory and computational time, different neural network types are evaluated to predict the delamination widths. Together with the geometric properties of the part edges, a fast and accurate prediction of edge delamination of body‐in‐white parts is possible, requiring few time‐consuming corrosion simulations only in the training phase of the networks. Delamination (geology) ; Enhanced Data Rates for GSM Evolution ; Materials science ; Finite element method ; Corrosion ; Orientation (vector space) ; Structural engineering ; Artificial neural network ; Computer simulation ; Geometry ; Computer science ; Composite material ; Engineering ; Simulation ; Artificial intelligence ; Geology ; Mathematics Corrosion Behavior and Inhibition ; Structural Integrity and Reliability Analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Kang Liu | Wenhui Li | Peiyan Ye | Zhiming Zhang | Qiaoling Ji | Zijun Wu
Source: Frontiers in Bioengineering and Biotechnology (article, 2021-12-15)
Field: Materials Science — Polymers and Plastics

The Bent-Tube Nozzle Optimization of Force-Spinning With the Gray Wolf Algorithm Force-spinning is a popular way to fabricate various fine fibers such as polymer and metal nanofibers, which are being widely employed in medical and industrial manufacture. The spinneret is the key of the device for spinning fibers, and the physical performance and morphology of the spun nanofibers are largely determined by its structure parameters. In this article, the effect of spinneret parameters on the outlet velocity is explored and the spinneret parameters are also optimized to obtain the maximum outlet velocity. The mathematical model of the solution flow in four areas is established at first, and the relationship between outlet velocity and structure parameters is acquired. This model can directly reflect the flow velocity of the solution in each area. Then, the optimal parameters of outlet diameter, bending angle, and curvature radius are obtained combined with the gray wolf algorithm (GWA). It is found that a curved-tube nozzle with a bending angle of 9.1°, nozzle diameter of 0.6 mm, and curvature radius of 10 mm can obtain the maximum outlet velocity and better velocity distribution. Subsequently, the simulation is utilized to analyze and compare the velocity situation of different parameters. Finally, the fiber of 5 wt% PEO solution is manufactured by a straight-tube nozzle and optimized bent-tube nozzle in the laboratory, and the morphology and diameter distribution were observed using a scanning electron microscope (SEM). The results showed that the outlet velocity was dramatically improved after the bent-tube parameters were optimized by GWA, and nanofibers of better surface quality could be obtained using optimized bent-tube nozzles. Nozzle ; Bent molecular geometry ; Materials science ; Spinning ; Curvature ; Tube (container) ; Radius of curvature ; Mechanics ; RADIUS ; Composite material ; Geometry ; Mechanical engineering ; Mean curvature ; Physics ; Computer science ; Mathematics ; Engineering Textile materials and evaluations ; Electrospun Nanofibers in Biomedical Applications ; Aerosol Filtration and Electrostatic Precipitation
Authors: Hirohisa Tamagawa | Titus Mulembo | Bernard Delalande | Kelath Murali Manoj
Source:  (preprint, 2021-05-25)
Field: Chemistry — Electrochemistry

Explaining trans-phase potential differences with membrane theory, association-induction hypothesis and murburn concept The characteristics of the experimentally measured trans-membrane potential (TMP) generated across an artificial membrane intervening two KCl solutions were found to be explicable using simple principles of electrochemistry, as given within the context of Association Induction Hypothesis (AIH). AIH suggests that the heterogeneous ion distribution which is caused by the adsorption of a mobile ion onto an immobile phase (bearing charge opposite to that of the mobile ion) is responsible for the TMP generation. Therefore, this work proposes AIH could be an important foundation for explaining the origin of TMP. Our experimental observation of nonzero TMP across an electrically charged non-biological/synthetic membrane is found to be intriguing, as such outcomes are classically associated to ion-pumping activities of membrane proteins in a living matter. Another experimental observation of nonzero potential across a neutral membrane is even more intriguing. Such a potential behavior is more in harmony with murburn concept, a new proposal for explaining redox metabolic and physiological phenomena. Membrane ; Ion ; Context (archaeology) ; Chemical physics ; Membrane potential ; Chemistry ; Electrochemistry ; Association (psychology) ; Biophysics ; Biology ; Electrode ; Biochemistry ; Physical chemistry ; Psychology Electrochemical Analysis and Applications ; Lipid Membrane Structure and Behavior ; Spectroscopy and Quantum Chemical Studies
Authors: G. Constantinescu | Sergey M. Mikhalev | Aleksey D. Lisenkov | Daniela Lopes | Artur R. Sarabando | Marta C. Ferro | Tiago Silva | Sergii A. Sergiienko | Andrei V. Kovalevsky
Source: Materials (article, 2021-02-19)
Field: Materials Science — Materials Chemistry

Prospects for Electrical Performance Tuning in Ca3Co4O9 Materials by Metallic Fe and Ni Particles Additions This work further explores the possibilities for designing the high-temperature electrical performance of the thermoelectric Ca<sub>3</sub>Co<sub>4</sub>O<sub>9</sub> phase, by a composite approach involving separate metallic iron and nickel particles additions, and by employing two different sintering schemes, capable to promote the controlled interactions between the components, encouraged by our recent promising results obtained for similar cobalt additions. Iron and nickel were chosen because of their similarities with cobalt. The maximum power factor value of around 200 μWm<sup>-1</sup>K<sup>-2</sup> at 925 K was achieved for the composite with the nominal nickel content of 3% vol., processed via the two-step sintering cycle, which provides the highest densification from this work. The effectiveness of the proposed approach was shown to be strongly dependent on the processing conditions and added amounts of metallic particles. Although the conventional one-step approach results in Fe- and Ni-containing composites with the major content of the thermoelectric Ca<sub>3</sub>Co<sub>4</sub>O<sub>9</sub> phase, their electrical performance was found to be significantly lower than for the Co-containing analogue, due to the presence of less-conducting phases and excessive porosity. In contrast, the relatively high performance of the composite with a nominal nickel content of 3% vol. processed via a two-step approach is related to the specific microstructural features from this sample, including minimal porosity and the presence of the Ca<sub>2</sub>Co<sub>2</sub>O<sub>5</sub> phase, which partially compensate the complete decomposition of the Ca<sub>3</sub>Co<sub>4</sub>O<sub>9</sub> matrix. The obtained results demonstrate different pathways to tailor the phase composition of Ca<sub>3</sub>Co<sub>4</sub>O<sub>9</sub>-based materials, with a corresponding impact on the thermoelectric performance, and highlight the necessity of more controllable approaches for the phase composition tuning, including lower amounts and different morphologies of the dispersed metallic phases. Materials science ; Thermoelectric effect ; Nickel ; Sintering ; Composite number ; Porosity ; Cobalt ; Phase (matter) ; Metal ; Seebeck coefficient ; Metallurgy ; Thermoelectric materials ; Composite material ; Chemical engineering ; Thermodynamics ; Thermal conductivity Advanced Thermoelectric Materials and Devices ; Thermal Expansion and Ionic Conductivity ; Heusler alloys: electronic and magnetic properties
Authors: Abdulmujeeb T. Onawole | Ibnelwaleed A. Hussein | Hassan Nimir | M. Elmuzafar Ahmed | Mohammed Saad
Source: Journal of Chemistry (article, 2021-02-05)
Field: Materials Science — Biomaterials

Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal Scale deposition is a pertinent challenge in the oil and gas industry. Scales formed from iron sulfide are one of the troublous scales, particularly pyrite. Moreover, the use of biodegradable environmentally friendly chemicals reduces the cost compared to the conventional removal process. In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. Only one of the chemicals containing a hydroxamate functional group had a good chelating ability with Fe2+. The chelating strength and ecotoxicological properties of this chemical were compared to diethylenetriaminepentaacetic acid (DTPA), an already established iron sulfide scale remover. The new promising chemical surpassed DTPA in being a safer chemical and having a greater binding affinity to Fe2+ upon optimization, hence, a better choice. The presence of oxime (-NHOH) and carbonyl (C=O) moieties in the new chemical showed that the bidentate form of chelation is favored. Moreover, the presence of an intramolecular hydrogen bond enhanced its chelating ability. Chemistry ; Chelation ; Sulfide ; Denticity ; Hydrogen sulfide ; Sulfur ; Combinatorial chemistry ; Organic chemistry ; Inorganic chemistry ; Metal Calcium Carbonate Crystallization and Inhibition ; Minerals Flotation and Separation Techniques ; Crystallization and Solubility Studies
Authors: Mehdi Mahdaviara | Alireza Rostami | Khalil Shahbazi
Source: SN Applied Sciences (article, 2021-09-27)
Field: Chemistry — Analytical Chemistry

Smart learning strategy for predicting viscoelastic surfactant (VES) viscosity in oil well matrix acidizing process using a rigorous mathematical approach Abstract This piece of study attempts to accurately anticipate the apparent viscosity of the viscoelastic surfactant (VES) based self-diverting acids as a function of VES concentration, temperature, shear rate, and pH value. The focus not only is on generating computer-aided models but also on developing a straightforward and reliable explicit mathematical expression. Towards this end, Gene Expression Programming (GEP) is used to connect the aforementioned features to and the target. The GEP network is trained using a wide dataset adopted from open literature and leads to an empirical correlation for fulfilling the aim of this study. The performance of the proposed model is shown to be fair enough. The accuracy analysis indicates satisfactory Root Mean Square Error and R-squared values of 7.07 and 0.95, respectively. Additionally, the proposed GEP model is compared with literature published correlations and established itself as the superior approach for predicting the viscosity of VES-based acids. Accordingly, the GEP model can be potentially served as an efficient alternative to experimental measurements. Its obvious advantages are saving time, lowering the expenses, avoiding sophisticated experimental procedures, and accelerating the diverter design in stimulation operations. Article Highlights The Gene Expression Programming evolutionary algorithm is proposed for modeling the viscosity of Viscoelastic Surfactant-based self-diverting acids. The viscoelastic surfactant viscosity correlation presents high accuracy which is demonstrated through multiple analyses. The Gene Expression Programming algorithm is a reliable tool expediting the diverter design phase of each stimulation operation. Gene expression programming ; Viscosity ; Viscoelasticity ; Computer science ; Mean squared error ; Expression (computer science) ; Mathematics ; Machine learning ; Thermodynamics ; Statistics ; Physics Petroleum Processing and Analysis ; Oil and Gas Production Techniques ; Enhanced Oil Recovery Techniques
Authors: Mashaalah Zarejousheghani | Alaa Jaafar | Hendrik Wollmerstaedt | Parvaneh Rahimi | Helko Borsdorf | Stefan Zimmermann | Yvonne Joseph
Source: Sensors (article, 2021-01-04)
Field: Chemistry — Analytical Chemistry

Rational Design of Molecularly Imprinted Polymers Using Quaternary Ammonium Cations for Glyphosate Detection Molecularly imprinted polymers have emerged as cost-effective and rugged artificial selective sorbents for combination with different sensors. In this study, quaternary ammonium cations, as functional monomers, were systematically evaluated to design imprinted polymers for glyphosate as an important model compound for electrically charged and highly water-soluble chemical compounds. To this aim, a small pool of monomers were used including (3-acrylamidopropyl)trimethylammonium chloride, [2-(acryloyloxy)ethyl]trimethylammonium chloride, and diallyldimethylammonium chloride. The simultaneous interactions between three positively charged monomers and glyphosate were preliminary evaluated using statistical design of the experiment method. Afterwards, different polymers were synthesized at the gold surface of the quartz crystal microbalance sensor using optimized and not optimized glyphosate-monomers ratios. All synthesized polymers were characterized using atomic force microscopy, contact angle, Fourier-transform infrared, and X-ray photoelectron spectroscopy. Evaluated functional monomers showed promise as highly efficient functional monomers, when they are used together and at the optimized ratio, as predicted by the statistical method. Obtained results from the modified sensors were used to develop a simple model describing the binding characteristics at the surface of the different synthesized polymers. This model helps to develop new synthesis strategies for rational design of the highly selective imprinted polymers and to use as a sensing platform for water soluble and polar targets. Molecularly imprinted polymer ; Monomer ; Quartz crystal microbalance ; Polymer ; Ammonium chloride ; Fourier transform infrared spectroscopy ; Chemical engineering ; Chloride ; Materials science ; Rational design ; Contact angle ; X-ray photoelectron spectroscopy ; Chemistry ; Polymer chemistry ; Organic chemistry ; Nanotechnology ; Selectivity ; Adsorption ; Composite material Analytical chemistry methods development ; Pesticide and Herbicide Environmental Studies ; Pesticide Residue Analysis and Safety
Authors: L. Wolny | Paweł Wolski
Source: Energies (article, 2021-09-27)
Field: Materials Science — Materials Chemistry

Ultrasounds Energy as an Agent of Polyelectrolyte Modification Prior to Sewage Sludge Conditioning The presented research concerned the phenomenon of polyelectrolyte changes resulting from modification by applying the ultrasonic field. The main aim of this research was to determine the activation degree of this macromolecular chemical compound and its effect on sewage sludge subjected to conditioning and followed by dewatering. The overall goal was to investigate the potential way of reducing the dosage of chemical compounds prior to sewage sludge conditioning. The polyelectrolyte samples were sonicated with the ultrasonic disintegrator UD-20 coupled with a sandwich concentrator. The power output of the generator was 180 W and the ultrasonic field frequency was 22 kHz. To describe the geometrical characteristics of the separated phases, the following parameters were determined: surface area (AA), perimeter (LA) and non-dimensional coefficient. With reference to the obtained results, the most significant quantitative changes in shape and size of the separated phases were observed for the ultrasonic field exposure time in the range of 0 to 10 s. This was in agreement with the results observed during dewatering of the investigated sewage sludge. In view of the quantitative analysis of the structure of the polyelectrolyte subjected to the ultrasonic modification, dewatering of sewage sludge was considerably improved by the application of the presented method. Dewatering ; Polyelectrolyte ; Sewage sludge ; Ultrasonic sensor ; Materials science ; Sewage ; Composite material ; Chemistry ; Environmental science ; Environmental engineering ; Polymer ; Geotechnical engineering ; Acoustics ; Engineering Ultrasound and Cavitation Phenomena ; Coal Combustion and Slurry Processing ; Coagulation and Flocculation Studies