jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martin R. Ward | Christopher R. Taylor | Matthew T. Mulvee | Giulio I. Lampronti | Ana M. Belenguer | Jonathan W. Steed | Graeme M. Day | Iain D. H. Oswald
Source: Crystal Growth & Design (article, 2023-08-30)
Field: Chemistry — Physical and Theoretical Chemistry

Pushing Technique Boundaries to Probe Conformational Polymorphism We present an extensive exploration of the solid-form landscape of chlorpropamide (CPA) using a combined experimental-computational approach at the frontiers of both fields. We have obtained new conformational polymorphs of CPA, placing them into context with known forms using flexible-molecule crystal structure prediction. We highlight the formation of a new polymorph (ζ-CPA) via spray-drying experiments despite its notable metastability (14 kJ/mol) relative to the thermodynamic α-form, and we identify and resolve the ball-milled η-form isolated in 2019. Additionally, we employ impurity- and gel-assisted crystallization to control polymorphism and the formation of novel multicomponent forms. We, thus, demonstrate the power of this collaborative screening approach to observe, rationalize, and control the formation of new metastable forms. Metastability ; Polymorphism (computer science) ; Crystallization ; Context (archaeology) ; Chemistry ; Crystallography ; Materials science ; Chemical physics ; Biology ; Organic chemistry Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Machine Learning in Materials Science
Authors: Abdulrahman Aldossary | Martí Gimferrer | Yuezhi Mao | Hongxia Hao | Akshaya Kumar Das | Pedro Salvador | Teresa Head‐Gordon | Martin Head‐Gordon
Source: The Journal of Physical Chemistry A (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions Computational quantum chemistry can be more than just numerical experiments when methods are specifically adapted to investigate chemical concepts. One important example is the development of energy decomposition analysis (EDA) to reveal the physical driving forces behind intermolecular interactions. In EDA, typically the interaction energy from a good-quality density functional theory (DFT) calculation is decomposed into multiple additive components that unveil permanent and induced electrostatics, Pauli repulsion, dispersion, and charge-transfer contributions to noncovalent interactions. Herein, we formulate, implement, and investigate decomposing the forces associated with intermolecular interactions into the same components. The resulting force decomposition analysis (FDA) is potentially useful as a complement to the EDA to understand chemistry, while also providing far more information than an EDA for data analysis purposes such as training physics-based force fields. We apply the FDA based on absolutely localized molecular orbitals (ALMOs) to analyze interactions of water with sodium and chloride ions as well as in the water dimer. We also analyze the forces responsible for geometric changes in carbon dioxide upon adsorption onto (and activation by) gold and silver anions. We also investigate how the force components of an EDA-based force field for water clusters, namely MB-UCB, compare to those from force decomposition analysis. Chemistry ; Water dimer ; Intermolecular force ; Force field (fiction) ; Decomposition ; Computational chemistry ; Chemical physics ; Density functional theory ; Electrostatics ; Atomic orbital ; Interaction energy ; Molecule ; Nanotechnology ; Physical chemistry ; Electron ; Quantum mechanics ; Physics ; Organic chemistry ; Hydrogen bond ; Materials science Machine Learning in Materials Science ; Crystallography and molecular interactions ; Advanced Chemical Physics Studies
Authors: D. M. Habashy | H.E. Atyia | H. I. Lebda
Source: The European Physical Journal Plus (article, 2023-09-11)
Field: Materials Science — Materials Chemistry

Exploring conduction mechanisms in chalcogenide thin films: an experimental and soft computing approach with ANN and GP techniques Abstract The article consists of two main sections. In the first part, an experimental study was conducted to investigate the AC conduction of Se 83 Bi 17 (SB), Se 83 Bi 17 Ge 5 (SBG), and Se 83 Bi 17 Te 5 (SBT) in thin film forms. Thermal evaporation was utilized to produce films with different thicknesses. The measurements were performed at temperatures ranging from 293 to 393K, film thicknesses ranging from 230.2 to 543.9 nm, and frequencies ranging from 0.1 to 1000 kHz. The AC data were analyzed using the frequency power law. The values of the frequency exponent and their temperature dependence confirmed that the conduction process in the thin films is governed by the hopping mechanism. Additionally, the impact of introducing Te and Ge on the studied properties was also investigated in this study. The second section of the article focuses on estimating the AC conduction of Se 83 Bi 17 (SB), Se 83 Bi 17 Ge 5 (SBG), and Se 83 Bi 17 Te 5 (SBT) films using Artificial Neural Networks (ANNs) and Genetic Programming (GP). The experimental data was employed as inputs for training the ANNs and the GP models. The simulation and prediction results obtained from both models were compared with the experimental data and reported. Equations were developed to describe the behavior of the experimental data. The study concluded that the ANN approach is more suitable for simulating and forecasting AC conductivity. Thin film ; Ranging ; Thermal conduction ; Materials science ; Exponent ; Chalcogenide ; Artificial neural network ; Conductivity ; Experimental data ; Optoelectronics ; Computer science ; Nanotechnology ; Machine learning ; Composite material ; Physics ; Telecommunications ; Mathematics ; Statistics Phase-change materials and chalcogenides ; Solid-state spectroscopy and crystallography ; Chalcogenide Semiconductor Thin Films
Authors: Ileana‐Alexandra Pavel | Alexis Lasserre | Léo Simon | J. Rossignol | Sophie Lakard | D. Stuerga | Boris Lakard
Source: Sensors (article, 2023-06-13)
Field: Materials Science — Polymers and Plastics

Microwave Gas Sensors Based on Electrodeposited Polypyrrole–Nickel Phthalocyanine Hybrid Films Previous studies have shown that the incorporation of sulfonated metallophthalocyanines into sensitive sensor materials can improve electron transfer and thus species detection. Herein, we propose a simple and easy alternative to the use of generally expensive sulfonated phthalocyanines by electropolymerizing polypyrrole together with nickel phthalocyanine in the presence of an anionic surfactant. The addition of the surfactant not only helps the incorporation of the water-insoluble pigment into the polypyrrole film, but the obtained structure has increased hydrophobicity, which is a key property for developing efficient gas sensors with low sensitivity to water. The obtained results show the effectiveness of the materials tested for the detection of ammonia in the range of 100 to 400 ppm. It is shown by comparing the microwave sensor responses that the film without nickel phthalocyanine (hydrophilic) produces greater variations than the film with nickel phthalocyanine (hydrophobic). These results are consistent with the expected results since the hydrophobic film is not very sensitive to residual ambient water and therefore does not interfere with the microwave response. However, although this excess response is usually a handicap, as it is a source of drift, in these experiments the microwave response shows great stability in both cases. Polypyrrole ; Phthalocyanine ; Nickel ; Materials science ; Microwave ; Pulmonary surfactant ; Chemical engineering ; Nanotechnology ; Composite material ; Polymer ; Metallurgy ; Polymerization ; Computer science Conducting polymers and applications ; Gas Sensing Nanomaterials and Sensors ; Analytical Chemistry and Sensors
Authors: Gamze Özçakır
Source:  (review, 2023-05-05)
Field: Materials Science — Materials Chemistry

Applications of Nanomaterials in Food Industry: A Review The functionalization of nanostructured materials finds many applications in the food industry. Some of these areas include nanosensors and new packaging materials. Nanosensors are used for the detection of toxic and nonedible components in food. In food packaging, it can be possible to obtain antioxidant-featured nanomaterials using nanoparticles, nanofibers, nanocrystals, and nanoemulsions. It is important to find suitable food nanomaterials for both the consumer and the environment. Therefore, researchers have studied the risks of food nanomaterials for humans in case of a long time usage. Nanosensor ; Nanomaterials ; Food packaging ; Nanotechnology ; Food industry ; Active packaging ; Food safety ; Materials science ; Chemistry ; Food science Nanoparticles: synthesis and applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Hanjun Fang | Alan S. S. Daou | Salah Eddine Boulfelfel | John M. Findley | Peter I. Ravikovitch | David S. Sholl
Source: The Journal of Physical Chemistry C (article, 2023-11-29)
Field: Chemistry — Inorganic Chemistry

Computational Screening of Cationic Zeolites for <i>n</i>-Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on periodic first-principles calculations with coupled cluster corrections. These force fields were validated by comparing the simulated adsorption properties with extensive experimental data. As an example of using these force fields, we screened silica and aluminosilicate zeolites for separation of n-butane/methane mixtures in several different separation processes. A key step in this screening was the use of an interpolation method to create accurate zeolite structures that take account of the lattice constant changes for different Si/Al ratios for a given zeolite topology. We focused on zeolite structures that have known synthesis routes, so the materials selected from our calculations can be tested experimentally. Several promising materials that show good separation performance were selected for more detailed simulations. Zeolite ; Aluminosilicate ; Butane ; Methane ; Adsorption ; Materials science ; Force field (fiction) ; Lattice (music) ; Physical chemistry ; Thermodynamics ; Chemistry ; Physics ; Catalysis ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science
Authors: Feng Xing | Guangpeng Sun | Sitong Zhang | Bin Wen
Source: Frontiers in Materials (article, 2023-01-10)
Field: Materials Science — Materials Chemistry

A unified non-empirical strength model Strength, as an important indicator of structural materials, has always been an important research topic in materials science. Theoretically, building a strength model is a rewarding method to understand the relationship between the mechanical properties and microstructure of materials. Although many strength models can reduplicate experimental values very well, they are empirical models, and their applicability is limited to materials for which empirical parameters have been obtained. Here, a non-empirical strength model is proposed based on the two-dimensional (2D) displacement potential of dislocation slipping, which can be applied to different chemically bonded crystals. Owing to the large electron localization function (ELF), covalent and ionic crystals have a high 2D displacement potential of dislocation slipping, and their dislocation slip mode prefers the kink-pair mode, further exhibiting a high critical resolved shear stress (CRSS). In contrast, metallic crystals with a small ELF have a low 2D displacement potential of dislocation slipping, and their dislocation slip mode is more inclined to the string mode, showing a low CRSS. This work provides new insights into dislocation-slipping configurations that will be useful for the development of new high-performance structural materials. Slipping ; Dislocation ; Materials science ; Slip (aerodynamics) ; Peierls stress ; Displacement (psychology) ; Microstructure ; Condensed matter physics ; Dislocation creep ; Composite material ; Structural engineering ; Physics ; Thermodynamics ; Engineering Microstructure and mechanical properties ; Corrosion Behavior and Inhibition ; Surface and Thin Film Phenomena
Authors: S. Satapathy | Mohammed Batouche | T. Seddik | Mostafa M. Salah | K. K. Maurya
Source: Crystals (article, 2023-07-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis The primary objective of contemporary manufacturing is to produce items that are low-cost, environmentally friendly, and energy efficient. This study aimed to investigate compounds that fulfil these criteria, with a focus on CdCrO3. The full potential linearized augmented plane wave program (FP LAPW), as in Wien2K, was employed to examine the structural, electronic, thermodynamic, and transport characteristics of the material. Structural optimization was carried out using generalized gradient approximation (GGA), with lattice constants that were deemed satisfactory based on previous theoretical and experimental results. Calculations of the magnetic characteristics of CdCrO3 show that the Cr atoms are principally responsible for magnetism. The quasi-harmonic Debye model allows for the identification of thermodynamic properties including trends, the relative Debye temperature, thermal expansion parameter, relative volume, and heat capacity at various pressures and temperatures. At constant volume, a heat capacity of 52 J/mol K was determined. The thermoelectric properties were examined using the Boltzmann transport offered by the BoltzTrap program. At room temperature, CdCrO3 had a figure of merit (ZT) value that was almost equal to one, indicating that it may be used to make thermoelectric devices with the highest possible efficiency. WIEN2k ; Debye model ; Thermoelectric effect ; Heat capacity ; Magnetism ; Lattice constant ; Figure of merit ; Condensed matter physics ; Materials science ; Thermodynamics ; Debye ; Boltzmann constant ; Boltzmann equation ; Electronic structure ; Physics ; Quantum mechanics ; Local-density approximation ; Optoelectronics Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Wenjuan Wu | Penghui Li | Mingkang Wang | Hui Jun Liu | Xiufu Zhao | Caiwen Wu | Jianpeng Ren
Source: International Journal of Molecular Sciences (article, 2023-12-21)
Field: Materials Science — Polymers and Plastics

Comprehensive Evaluation of Polyaniline-Doped Lignosulfonate in Adsorbing Dye and Heavy Metal Ions Lignosulfonate/polyaniline (LS/PANI) nanocomposite adsorbent materials were prepared by the chemical polymerization of lignosulfonate with an aniline monomer as a dopant and structure-directing agent, and the adsorption behavior of dyes as well as heavy metal ions was investigated. LS/PANI composites were used as dye adsorbents for the removal of different cationic dyes (malachite green, methylene blue, and crystal violet). The adsorption behavior of LS/PANI composites as dye adsorbents for malachite green was investigated by examining the effects of the adsorbent dosage, solution pH, initial concentration of dye, adsorption time, and temperature on the adsorption properties of this dye. The following conclusions were obtained. The optimum adsorption conditions for the removal of malachite green dye when LS/PANI composites were used as malachite green dye adsorbents were as follows: an adsorbent dosage of 20 mg, an initial concentration of the dye of 250 mg/L, an adsorption time of 300 min, and a temperature of 358 K. The LS/PANI composite adsorbed malachite green dye in accordance with the Langmuir adsorption model and pseudo-second-order kinetic model, which belongs to chemisorption-based monomolecular adsorption, and the equilibrium adsorption amount was 245.75 mg/g. In particular, the adsorption of heavy metal ion Pb<sup>2+</sup> was investigated, and the removal performance was also favorable for Pb<sup>2+</sup>. Malachite green ; Adsorption ; Crystal violet ; Brilliant green ; Polyaniline ; Metal ions in aqueous solution ; Methylene blue ; Aniline ; Chemistry ; Polymerization ; Langmuir adsorption model ; Chemisorption ; Cationic polymerization ; Metal ; Inorganic chemistry ; Materials science ; Nuclear chemistry ; Organic chemistry ; Polymer ; Photocatalysis ; Catalysis Conducting polymers and applications ; Adsorption and biosorption for pollutant removal ; Supercapacitor Materials and Fabrication
Authors: Araki Wakiuchi | Swarit Jasial | Shigehito Asano | Ryo Hashizume | Miho Hatanaka | Yu‐ya Ohnishi | Takamitsu Matsubara | Hiroharu Ajiro | Tetsunori Sugawara | Mikiya Fujii | Tomoyuki Miyao
Source: ACS Omega (article, 2023-05-23)
Field: Chemistry — Analytical Chemistry

Chemometrics Approach Based on Wavelet Transforms for the Estimation of Monomer Concentrations from FTIR Spectra Fourier-transform infrared (FTIR) spectroscopy can detect the presence of functional groups and molecules directly from a mixed solution of organic molecules. Although it is quite useful to monitor chemical reactions, quantitative analysis of FTIR spectra becomes difficult when various peaks of different widths overlap. To overcome this difficulty, we propose a chemometrics approach to accurately predict the concentration of components in chemical reactions, yet interpretable by humans. The proposed method first decomposes a spectrum into peaks with various widths by the wavelet transform. Subsequently, a sparse linear regression model is built using the wavelet coefficients. Models by the method are interpretable using the regression coefficients shown on Gaussian distributions with various widths. The interpretation is expected to reveal the relation of broad regions in spectra to the model prediction. In this study, we conducted the prediction of monomer concentration in copolymerization reactions of five monomers against methyl methacrylate by various chemometric approaches including conventional methods. A rigorous validation scheme revealed that the proposed method overall showed better predictive ability than various linear and non-linear regression methods. The visualization results were consistent with the interpretation obtained by another chemometric approach and qualitative evaluation. The proposed method is found to be useful for calculating the concentrations of monomers in copolymerization reactions and for the interpretation of spectra. Chemometrics ; Fourier transform infrared spectroscopy ; Wavelet transform ; Monomer ; Fourier transform ; Gaussian ; Wavelet ; Spectral line ; Biological system ; Interpretation (philosophy) ; Linear regression ; Infrared spectroscopy ; Spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Mathematics ; Computer science ; Pattern recognition (psychology) ; Artificial intelligence ; Computational chemistry ; Statistics ; Polymer ; Physics ; Organic chemistry ; Optics ; Chromatography Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Kyle Acheson | Adam Kirrander
Source: Journal of Chemical Theory and Computation (article, 2023-09-13)
Field: Chemistry — Spectroscopy

Automatic Clustering of Excited-State Trajectories: Application to Photoexcited Dynamics We introduce automatic clustering as a computationally efficient tool for classifying and interpreting trajectories from simulations of photo-excited dynamics. Trajectories are treated as time-series data, with the features for clustering selected by variance mapping of normalized data. The L<sub>2</sub>-norm and dynamic time warping are proposed as suitable similarity measures for calculating the distance matrices, and these are clustered using the unsupervised density-based DBSCAN algorithm. The silhouette coefficient and the number of trajectories classified as noise are used as quality measures for the clustering. The ability of clustering to provide rapid overview of large and complex trajectory data sets, and its utility for extracting chemical and physical insight, is demonstrated on trajectories corresponding to the photochemical ring-opening reaction of 1,3-cyclohexadiene, noting that the clustering can be used to generate reduced dimensionality representations in an unbiased manner. Cluster analysis ; DBSCAN ; Computer science ; Dynamic time warping ; Curse of dimensionality ; Pattern recognition (psychology) ; Artificial intelligence ; CURE data clustering algorithm ; Silhouette ; Similarity (geometry) ; Correlation clustering ; Data mining ; Algorithm ; Image (mathematics) Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Paweł Kozyra | Agnieszka A. Kaczor | Zbigniew Karczmarzyk | Waldemar Wysocki | Monika Pitucha
Source: Structural Chemistry (article, 2023-03-07)
Field: Chemistry — Organic Chemistry

Experimental and computational studies of tautomerism pyridine carbonyl thiosemicarbazide derivatives Abstract Tautomerism is one of the most important phenomena to consider when designing biologically active molecules. In this work, we use NMR spectroscopy, IR, and X-ray analysis as well as quantum-chemical calculations in the gas phase and in a solvent to study tautomerism of 1- (2-, 3- and 4-pyridinecarbonyl)-4-substituted thiosemicarbazide derivatives. The tautomer containing both carbonyl and thione groups turned out to be the most stable. The results of the calculations are consistent with the experimental data obtained from NMR and IR spectroscopy and with the crystalline forms from the X-ray studies. The obtained results broaden the knowledge in the field of structural studies of the thiosemicarbazide scaffold, which will translate into an understanding of the interactions of compounds with a potential molecular target. Tautomer ; Chemistry ; Computational chemistry ; Molecule ; Pyridine ; Quantum chemical ; Solvent ; Gas phase ; Infrared spectroscopy ; Spectroscopy ; Physical chemistry ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Chemical Reaction Mechanisms ; Organic Chemistry Cycloaddition Reactions
Authors: Jinhao Zhang | Youcheng Zhang | Aiqin Wang | Tingting Liang | Zhiping Mao | Bo Su | Haisheng Li | Jingpei Xie
Source: Metals (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Insight into the Influence of Alloying Elements on the Elastic Properties and Strengthening of Copper: A High-Throughput First-Principles Calculations In this work, using the high-throughput density functional theory calculation method, the influence of 36 alloying elements on the elastic properties of FCC-Cu was systematically studied, and based on the Labusch model, a linear relationship was fitted between the composition and lattice parameters, and the shear modulus. The solid solution strengthening behavior brought about by alloying was studied quantitatively. The results showed that most alloying elements have solid solution potentiality in copper. The change in the elastic modulus and the strengthening effect of alloying on solid solutions were determined by the elements’ positions in the periodic table. In the same period, the alloying elements located in the middle of the period tended to enhance the elastic modulus of copper, while the elements located at both ends have greater solid solution strengthening ability. The predicted results are in good agreement with the experimental values, which provide theoretical guidance for the design of high-performance copper alloys. Copper ; Materials science ; Solid solution ; Elastic modulus ; Shear modulus ; Bulk modulus ; Solid solution strengthening ; Modulus ; Lattice (music) ; Work (physics) ; Thermodynamics ; Metallurgy ; Composite material ; Physics Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties