jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kunal Kulkarni | Utkarsh Chadha | Shreya Yadav | D. M. Tarun | K. G. Thenmukilan | Preetam Bhardwaj | Shalu Singh | Srinivasan Latha | Arun Kumar Ray | Badrish Badoni | Nalamala Srinivasa Rao | Murali Banavoth | Prashant Sonar
Source: ECS Journal of Solid State Science and Technology (article, 2021-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Review—Latest Trends and Advancement in Porous Carbon for Biowaste Organization and Utilization Abstract Bio-derived activated porous carbon is readily used because it exhibits high surface area, excellent electrical conductivity, high stability, environment-friendly nature, and easy availability. All of these properties make it a unique and a perfect applicant for energy storage devices. Biowastes such as corncobs, walnut shells, human hair, jute, oil seeds, and bamboo are utilized as precursors in manufacturing porous carbon. The use of bio materials is preferred because of their abundance and biodegradable nature. The production of porous carbon was carried out through pyrolysis with the help of acid, primarily KOH, as the active substance. The ambient temperature for conducting pyrolysis is 400-800oC. Pyrolysis can be either fast or slow, with fast pyrolysis being helpful in most experiments. Food wastes like peels and shells are among the most significant biowaste sources alongside farm waste like rice husks, coconut shells, etc., which are not just waste and can be utilized for sustainable living. The porous carbon is formed from food waste from toxicity reducer in wastewater to for a supercapacitor or a bio anode in a microbial fuel cell. It is oneway sustainable development and is now highly economical. Moreover, in scientific aspects, their validity in a field and lowered expenses in some cases, the benefits of their usage may vary. This paper aims to extensively review all of the research conducted for Bio-waste utilization and its conversion to porous carbon for further use in super capacitance applications Pyrolysis ; Materials science ; Waste management ; Activated carbon ; Carbon fibers ; Porosity ; Environmentally friendly ; Supercapacitor ; Coir ; Pulp and paper industry ; Environmental science ; Composite material ; Capacitance ; Chemistry ; Organic chemistry ; Engineering ; Ecology Supercapacitor Materials and Fabrication ; Fuel Cells and Related Materials ; Microbial Fuel Cells and Bioremediation
Authors: Amin Alibakhshi | Bernd Hartke
Source: ChemRxiv (preprint, 2021-02-17)
Field: Chemistry — Organic Chemistry

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model In the present study, we develop and introduce the Machine-Learning Polarizable Continuum solvation Model (ML-PCM) for a substantial improvement of the predictability of solvation free energy. The performance and reliability of the developed models are validated through a rigorous and demanding validation procedure. The ML-PCM models developed in the present study improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude with almost no additional computational costs. A freely available software is developed and provided for a straightforward implementation of the new approach. Solvation ; Predictability ; Implicit solvation ; Polarizability ; Computer science ; Statistical physics ; Software ; Polarizable continuum model ; Physics ; Quantum mechanics ; Molecule Free Radicals and Antioxidants ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Amina Bekhoukh | Imane Moulefera | Fatima Zohra Zeggai | Abdelghani Benyoucef | Khaldoun Bacharı
Source: Research Square (preprint, 2021-07-08)
Field: Materials Science — Polymers and Plastics

Anionic Methyl Orange Removal from Aqueous Solutions by Activated Carbon Reinforced Conducting Polyaniline as Adsorbent: Synthesis, Characterization, Adsorption Behavior, Regeneration and Kinetics Study Polyaniline ; Adsorption ; Kinetics ; Methyl orange ; Activated carbon ; Aqueous solution ; Regeneration (biology) ; Chemistry ; Chemical engineering ; Orange (colour) ; Materials science ; Polymer chemistry ; Organic chemistry ; Catalysis ; Polymer ; Polymerization Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Electrochemical sensors and biosensors
Authors: Ewa Brocławik | Paweł Kozyra | Mariusz P. Mitoraj | Mariusz Radoń | Paweł Rejmak
Source: Molecules (review, 2021-03-10)
Field: Chemistry — Inorganic Chemistry

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances in computational methods and in progress in experimental techniques. Context (archaeology) ; Management science ; Molecular model ; Biochemical engineering ; Computer science ; Molecular dynamics ; Data science ; Nanotechnology ; Systems engineering ; Engineering ; Chemistry ; Computational chemistry ; Materials science ; Biology Zeolite Catalysis and Synthesis ; Advanced Chemical Physics Studies ; Catalysis and Oxidation Reactions
Authors: Matcharee Suppapruek | Poonsub Threepopnatkul | Amnard Sittattrakul | Wanchai Lerdwijitjarud
Source: E3S Web of Conferences (article, 2021-01-01)
Field: Materials Science — Biomaterials

Effect of Chelating Agents on Removal of Heavy Metal Cations of Cellulose-based Ion Exchange Resins from Water Hyacinth Presently, heavy metal pollution in natural water resources is considered very hazardous. The purpose of this research is to develop the novel cellulose-based ion exchange resins from water hyacinth and the effect of chelating agents on the removal of heavy metal cations from single-metal aqueous solutions has been investigated. Cellulose was prepared from the stem of water hyacinth by alkaline treatment process then cellulose-based ion exchange resins were prepared via esterification reaction between cellulose with two different chelating agents such as pyromellitic dianhydride and 3,3’,4,4’- benzophenone tetracarboxylic dianhydride. The chemical structure, crystallinity index, surface morphology, and thermal stability of resins were characterized and analyzed with FTIR, XRD, SEM, and TGA, respectively. The results confirmed the esterification reaction between anhydride groups of chelating agents with hydroxyl groups of celluloses due to the apparent peak of the ester group. Heavy metal cations adsorptions were studied in optimum conditions and the residual concentration of heavy metal cations was measured by ICP. These resins showed high adsorption capacities of more than 98 mg/g for Pb 2+ , Cd2 + , Cu2 + , and Ni 2+ . Moreover, the adsorption process was controlled by the ion exchange mechanism. Therefore, the novel cellulose-based ion exchange resins could be suitable for the removal of pollutants from wastewater. Chemistry ; Adsorption ; Chelation ; Cellulose ; Ion exchange ; Metal ions in aqueous solution ; Nuclear chemistry ; Metal ; Ion-exchange resin ; Chelating resin ; Aqueous solution ; Inorganic chemistry ; Organic chemistry ; Ion Advanced Cellulose Research Studies ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Qinghua Zhang | Bohayra Mortazavi | Fadi Aldakheel
Source: Surfaces (article, 2021-08-24)
Field: Materials Science — Materials Chemistry

Molecular Dynamics Modeling of Mechanical Properties of Polymer Nanocomposites Reinforced by C7N6 Nanosheet Carbon-nitride nanosheets have attracted remarkable attention in recent years due to their outstanding physical properties. C7N6 is one of the hotspot nanosheets which possesses excellent mechanical, electrical, and optical properties. In this study, the coupled thermo-mechanical properties of the single nanosheet C7N6 are systematically investigated. Although temperature effects have a strong influence on the mechanical properties of C7N6 monolayer, thermal effects were not fully analyzed for carbon-nitride nanosheet and still an open topic. To this end, the presented contribution aims to highlight this important aspect and investigate the temperature influence on the mechanical stress-strain response. By using molecular dynamics (MD) simulation, we have found out that the C7N6 monolayer’s maximum strength decreases as the temperature increase from 300 K to 1100 K. In the current contribution, 5% to 15% volume fractions of C7N6/P3HT composite were employed to investigate the C7N6 reinforcing ability. Significantly, the uniaxial tensile of C7N6/P3HT composite reveals that 10%C7N6 can enhance the maximum strength of the composite to 121.80 MPa which is 23.51% higher than the pure P3HT matrix. Moreover, to better understand the enhanced mechanism, we proposed a cohesive model to investigate the interface strength between the C7N6 nanosheet and P3HT matrix. This systematic study provides not only a sufficient method to understand the C7N6 thermo-mechanical properties, but also the reinforce mechanism of the C7N6 reinforced nanocomposite. Thus, this work provides a valuable method for the later investigation of the C7N6 nanosheet. Nanosheet ; Materials science ; Nanocomposite ; Composite material ; Ultimate tensile strength ; Composite number ; Polymer ; Molecular dynamics ; Polymer nanocomposite ; Monolayer ; Nanotechnology ; Chemistry Boron and Carbon Nanomaterials Research ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Mina Tonekabonimoghaddam | Ahmad Shamiri
Source: Eng—Advances in Engineering (review, 2021-09-17)
Field: Materials Science — Materials Chemistry

Simulation and Sensitivity Analysis for Various Geometries and Optimization of Solid Oxide Fuel Cells: A Review Solid oxide fuel cells (SOFCs) are considered as one of the most promising fuel cell types for application as high efficiency power generators. This work reviews the use of computational fluid dynamics (CFD) to maximise SOFC performance and life, and minimise cost, by considering numerous configurations and designs. A critical analysis of available literature proves that detailed research on the simulation of thermal stress and its damaging impact on the SOFC is still in its early stage of development. Numerical simulation is expected to help optimize the design, operating parameters and fuel cell materials. Therefore, sensitivity analysis of fuel cell parameters using simulation models is analysed to address the issue. Finally, the present status of the SOFC optimization efforts is summarized so that unresolved problems can be identified and solved. Solid oxide fuel cell ; Sensitivity (control systems) ; Computational fluid dynamics ; Fuel cells ; Computer science ; Work (physics) ; Mechanical engineering ; Engineering ; Aerospace engineering ; Chemistry Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalysis and Oxidation Reactions
Authors: Ana‐Maria Mocioiu | Ioan Albert Tudor | Oana Cǎtǎlina Mocioiu
Source: Coatings (article, 2021-01-05)
Field: Materials Science — Polymers and Plastics

Application of Polyaniline for Flexible Semiconductors “In situ” polymerization method was used to develop PANI-PSSA /textile. Polyaniline doped with polystyrene sulfonic acid (PANI-PSSA) used as coatings for textiles were obtained by aqueous and emulsion route. The emulsion route uses chloroform as solvent. Polymerization has been achieved in one step on the wool or polyamide textiles. For coated and uncoated textiles, dried at room temperature, were characterized structurally by Infrared Spectroscopy with Attenuated Total Reflectance (ATR), morphologically by Scanning Electron Microscopy (SEM), and by Atomic Force Microscopy (AFM) and electrically. The synthesis methods lead to differences in structure, morphology and properties of the coated polyamide and wool textiles. Polyaniline ; Polyamide ; Materials science ; Emulsion ; Scanning electron microscope ; Emulsion polymerization ; Polymerization ; Chemical engineering ; Polystyrene ; Textile ; Attenuated total reflection ; Polymer chemistry ; Interfacial polymerization ; Sulfonic acid ; Wool ; Polymer ; Composite material ; Fourier transform infrared spectroscopy Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Organic Electronics and Photovoltaics
Authors: Melusi Thwala | Antreas Afantitis | Anastasios G. Papadiamantis | Andreas Tsoumanis | Georgia Melagraki | Langelihle N. Dlamini | Cecil Naphtaly Moro Ouma | Ponnadurai Ramasami | R.A. Harris | Tomasz Puzyn | Natasha Sanabria | Iseult Lynch | Mary Gulumian
Source: Structural Chemistry (article, 2021-12-23)
Field: Chemistry — Electrochemistry

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors Abstract Engineered nanoparticles (NPs) are being studied for their potential to harm humans and the environment. Biological activity, toxicity, physicochemical properties, fate, and transport of NPs must all be evaluated and/or predicted. In this work, we explored the influence of metal oxide nanoparticle facets on their toxicity towards bronchial epithelial (BEAS-2B), Murine myeloid (RAW 264.7), and E. coli cell lines. To estimate the toxicity of metal oxide nanoparticles grown to a low facet index, a quantitative structure–activity relationship ((Q)SAR) approach was used. The novel model employs theoretical (density functional theory calculations) and experimental studies (transmission electron microscopy images from which several particle descriptors are extracted and toxicity data extracted from the literature) to investigate the properties of faceted metal oxides, which are then utilized to construct a toxicity model. The classification mode of the k-nearest neighbour algorithm (EnaloskNN, Enalos Chem/Nanoinformatics) was used to create the presented model for metal oxide cytotoxicity. Four descriptors were identified as significant: core size, chemical potential, enthalpy of formation, and electronegativity count of metal oxides. The relationship between these descriptors and metal oxide facets is discussed to provide insights into the relative toxicities of the nanoparticle. The model and the underpinning dataset are freely available on the NanoSolveIT project cloud platform and the NanoPharos database, respectively. Chemistry ; Oxide ; Density functional theory ; Nanoparticle ; Metal ; Toxicity ; Nanotechnology ; Computational chemistry ; Materials science ; Organic chemistry Electrochemical Analysis and Applications ; Computational Drug Discovery Methods ; Machine Learning in Materials Science
Authors: Zhanguo Li | Huan Du | Zigeng Wang | Caiyun Jin | Yue Li
Source: Advances in Materials Science and Engineering (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Experimental Investigation of MgAl‐NO<sub>2</sub> and MgAl‐CO<sub>3</sub> LDHs on Durability of Mortar and Concrete Two kinds of layered double hydroxides (LDHs), MgAl‐NO 2 (N‐LDH) and MgAl‐CO 3 (C‐LDH), were incorporated to study the durability of mortar and concrete. The LDH contents of mortar were 1%, 2%, and 4% by mass and the LDH contents of concrete were 0.5%, 1%, 2%, 4%, respectively. The effect of LDHs on sulfate resistance of mortar was studied through dry‐wetting cycle test, compressive strength test, and flexural strength test. In addition, the effects of LDHs on pore structure, chloride resistance, carbonation resistance, shrinkage, and creep of concrete were investigated by SEM, mercury injection test, XRD, chloride ion diffusion coefficient test, chloride salt corrosion depth test, carbonation depth test, shrinkage test, and creep test. The results showed that LDHs can improve the ability of resisting ion corrosion, carbonization, shrinkage, and creep, reduce the pore content, and optimize the pore structure of mortar and concrete to some extent. Moreover, 4% LDHs had a better effect on improving the durability of mortar and concrete compared to 0.5%, 1%, and 2% LDHs, and the effect of C‐LDH was better than N‐LDH. Carbonation ; Materials science ; Durability ; Mortar ; Shrinkage ; Chloride ; Silica fume ; Composite material ; Corrosion ; Layered double hydroxides ; Compressive strength ; Portland cement ; Flexural strength ; Cement ; Hydroxide ; Metallurgy ; Chemical engineering Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications ; Concrete and Cement Materials Research
Authors: Malihe Zeraati | Ali Mohammadi | Somayeh Vafaei | Narendra Pal Singh Chauhan | Ghasem Sargazi
Source: Frontiers in Chemistry (article, 2021-11-26)
Field: Chemistry — Inorganic Chemistry

RETRACTED: Taguchi-Assisted Optimization Technique and Density Functional Theory for Green Synthesis of a Novel Cu-MOF Derived From Caffeic Acid and Its Anticancerious Activities In this paper, we have reported an innovative greener method for developing copper-metal organic frameworks (Cu-MOFs) using caffeic acid (CA) as a linker extracted from <i>Satureja hortensis</i> using ultrasonic bath. The density functional theory is used to discuss the Cu-MOF-binding reaction mechanism. In order to achieve a discrepancy between the energy levels of the interactive precursor orbitals, the molecules have been optimized using the B3LYP/6-31G method. The Taguchi method was used to optimize the key parameters for the synthesis of Cu-MOF. FT-IR, XRD, nitrogen adsorption, and SEM analyses are used to characterize it. The adsorption/desorption and SEM analyses suggested that Cu-MOF has a larger surface area of 284.94 m<sup>2</sup>/g with high porosity. Cu-MOF has shown anticancer activities against the human breast cancer (MDA-MB-468) cell lines, and it could be a potent candidate for clinical applications. Taguchi methods ; Caffeic acid ; Density functional theory ; Chemistry ; Functional group ; Combinatorial chemistry ; Chemical engineering ; Materials science ; Computational chemistry ; Organic chemistry ; Engineering ; Composite material ; Antioxidant Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gas Sensing Nanomaterials and Sensors
Authors: Katerina P. Hilleke | Tadashi Ogitsu | Shuai Zhang | Eva Zurek
Source: Physical Review Materials (article, 2021-05-14)
Field: Materials Science — Materials Chemistry

Structural motifs and bonding in two families of boron structures predicted at megabar pressures The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of metastable phases of boron, and bonding analyses were carried out to elucidate their electronic structure. These polymorphs, dynamically stable at 100 GPa, were grouped into two families. The first was derived from the thermodynamic minimum at these conditions, $\ensuremath{\alpha}$-Ga, whereas channels comprised the second. Two additional intergrowth structures were uncovered, and it was shown they could be constructed by stacking layers of $\ensuremath{\alpha}$-Ga-like and channel-like allotropes on top of each other. A detailed bonding analysis revealed networks of four-center $\ensuremath{\sigma}$-bonding functions linked by two-center B-B bonds in the $\ensuremath{\alpha}$-Ga based structures, and networks that were largely composed of three-center $\ensuremath{\sigma}$-bonding functions in the channel-based structures. Seven of these high-pressure phases were found to be metastable at atmospheric conditions, and their Vickers hardnesses were estimated to be $\ensuremath{\approx}36$ GPa. Metastability ; Stacking ; Boron ; Crystal structure ; Structural motif ; Structural change Boron and Carbon Nanomaterials Research ; High-pressure geophysics and materials ; Metal and Thin Film Mechanics
Authors: Rudolf Naef | William E. Acree
Source: Preprints.org (preprint, 2021-01-12)
Field: Chemistry — Organic Chemistry

Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15K The calculation of the vapour pressure of organic molecules at 298.15K is presented using a commonly applicable computer algorithm based on the group-additivity method. The basic principle of this method rests on the complete breakdown of the molecules into their constituting atoms, further characterized by their immediate neighbour atoms. The group contributions are calculated by means of a fast Gauss-Seidel fitting algorithm using the experimental data of 2036 molecules from literature. A ten-fold cross-validation procedure has been carried out to test the applicability of this method, which confirmed excellent quality for the prediction of the vapour pressure, expressed in log(pa), with a cross-validated correlation coefficient Q2 of 0.9938 and a standard deviation  of 0.26. Based on these data, the molecules' standard Gibbs free energy G°vap has been calculated. Furthermore, using their enthalpies of vaporization, predicted by an analogous group-additivity approach published earlier, the standard entropy of vaporization S°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error  of 8.14 J/mol/K and a medium absolute deviation of 4.68%. Additive function ; Vaporization ; Chemistry ; Molecule ; Vapor pressure ; Gibbs free energy ; Thermodynamics ; Standard deviation ; Correlation coefficient ; Standard molar entropy ; Enthalpy of vaporization ; Absolute deviation ; Standard enthalpy of formation ; Entropy (arrow of time) ; Enthalpy ; Computational chemistry ; Physical chemistry ; Statistics ; Mathematics ; Organic chemistry ; Physics Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Thermal and Kinetic Analysis
Authors: Alexej Bubnov | Martin Cigl | Deyvid Penkov | Marek Otruba | Damian Pociecha | Hsiu‐Hui Chen | Věra Hamplová
Source: Polymers (article, 2021-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design and Self-Assembling Behaviour of Calamitic Reactive Mesogens with Lateral Methyl and Methoxy Substituents and Vinyl Terminal Group Smart self-organising systems attract considerable attention in the scientific community. In order to control and stabilise the liquid crystalline behaviour, and hence the self-organisation, the polymerisation process can be effectively used. Mesogenic units incorporated into the backbones as functional side chains of weakly cross-linked macromolecules can become orientationally ordered. Several new calamitic reactive mesogens possessing the vinyl terminal group with varying flexible chain lengths and with/without lateral substitution by the methyl (methoxy) groups have been designed and studied. Depending on the molecular structure, namely, the type and position of the lateral substituents, the resulting materials form the nematic, the orthogonal SmA and the tilted SmC phases in a reasonably broad temperature range, and the structure of the mesophases was confirmed by X-ray diffraction experiments. The main objective of this work is to contribute to better understanding of the molecular structure-mesomorphic property relationship for new functional reactive mesogens, aiming at further design of smart self-assembling macromolecular materials for novel sensor systems. Mesogen ; Materials science ; Macromolecule ; Liquid crystal ; Polymerization ; Self-assembly ; Side chain ; Crystallography ; Polymer chemistry ; Liquid crystalline ; Nanotechnology ; Chemistry ; Polymer ; Composite material Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Supramolecular Self-Assembly in Materials