jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Beata Żołnowska | Jarosław Sławiński | Mariusz Belka | Tomasz Bączek | Jarosław Chojnacki | Anna Kawiak
Source: International Journal of Molecular Sciences (article, 2023-06-05)
Field: Chemistry — Organic Chemistry

Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability A series of novel 2-alkythio-4-chloro-<i>N</i>-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, <b>8</b>-<b>24</b>, were synthesized in the reaction of the <i>N</i>-(benzenesulfonyl)cyanamide potassium salts <b>1</b>-<b>7</b> with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, <b>11</b>-<b>13</b>, molecular hybrids containing benzenesulfonamide and imidazole moieties, selectively showed a high cytotoxic effect in HeLa cancer cells (IC<sub>50</sub>: 6-7 μM) and exhibited about three times less cytotoxicity against the non-tumor cell line HaCaT cells (IC<sub>50</sub>: 18-20 μM). It was found that the anti-proliferative effects of <b>11</b>, <b>12</b> and <b>13</b> were associated with their ability to induce apoptosis in HeLa cells. The compounds increased the early apoptotic population of cells, elevated the percentage of cells in the sub-G1 phase of the cell cycle and induced apoptosis through caspase activation in HeLa cells. For the most active compounds, susceptibility to undergo first-phase oxidation reactions in human liver microsomes was assessed. The results of the in vitro metabolic stability experiments indicated values of the factor t<sub>½</sub> for <b>11</b>-<b>13</b> in the range of 9.1-20.3 min and suggested the hypothetical oxidation of these compounds to sulfenic and subsequently sulfinic acids as metabolites. HeLa ; Chemistry ; Apoptosis ; Cell culture ; Cytotoxicity ; Stereochemistry ; Population ; In vitro ; Biochemistry ; Biology Quinazolinone synthesis and applications ; Synthesis and biological activity ; Enzyme function and inhibition
Authors: Aayushi Arya
Source: Engineering Technology & Applied Science Research (article, 2023-04-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of a Perovskite-based Multilayer Microwave Absorber using an Equivalent Circuit Model In this paper, the optimization of a perovskite-based multi-layer microwave absorber is performed to find an optimized value of the impedance step gradient from the refractive index of the constitutive layers. The optimization presented is unique as it is based on maximizing the dissipation and attenuation ability of the absorber along with a constraint of providing an efficient reflection loss in the absorber. This type of approach ensures the maximum absorption rate of the incident EM waves as the penetrating waves get fully dissipated. Objective and constraint functions are derived from the equivalent circuit model of the multi-layer absorber. The equivalent circuit model is formed using the inductive and capacitive effects across the dielectric and magnetic properties of the constitutive layers. The three layers are composed of perovskite materials with different refractive indexes such that the top layer serves as an impedance-matching layer followed by an alternate dielectric and magnetic layer. It is further shown how the capacitive and inductive losses are dominant over each other in the alternate lossy layers. Empirical relations are used to tabulate the refractive index of a range of perovskite compounds from which suitable combinations can be selected as per the obtained value of the step gradient function. The current work presents a simplistic method to design multi-layer microwave absorbers with different material combinations that are beneficial to the practical applications of microwave absorbers. Materials science ; Equivalent circuit ; Microwave ; Refractive index ; Impedance matching ; Attenuation ; Capacitive sensing ; Electrical impedance ; Absorption (acoustics) ; Dissipation ; Dielectric ; Optoelectronics ; Capacitor ; Optics ; Acoustics ; Computer science ; Composite material ; Voltage ; Physics ; Electrical engineering ; Telecommunications ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Jingxin Zhang | Jiawei Xi | Peixing Li | Ray C. C. Cheung | Alex M. H. Wong | Jensen Li
Source: APL Machine Learning (article, 2023-12-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Experiment-based deep learning approach for power allocation with a programmable metasurface Metasurfaces designed with deep learning approaches have emerged as efficient tools for manipulating electromagnetic waves to achieve beam steering and power allocation objectives. However, the effects of complex environmental factors like obstacle blocking and other unavoidable scattering need to be sufficiently considered for practical applications. In this work, we employ an experiment-based deep learning approach for programmable metasurface design to control powers delivered to specific locations generally with obstacle blocking. Without prior physical knowledge of the complex system, large sets of experimental data can be efficiently collected with a programmable metasurface to train a deep neural network (DNN). The experimental data can inherently incorporate complex factors that are difficult to include if only simulation data are used for training. Moreover, the DNN can be updated by collecting new experimental data on-site to adapt to changes in the environment. Our proposed experiment-based DNN demonstrates significant potential for intelligent wireless communication, imaging, sensing, and quiet-zone control for practical applications. Computer science ; Blocking (statistics) ; Deep learning ; Artificial neural network ; Obstacle ; Artificial intelligence ; Wireless ; Power (physics) ; Computer architecture ; Computer engineering ; Electronic engineering ; Telecommunications ; Engineering ; Computer network Metamaterials and Metasurfaces Applications ; Energy Harvesting in Wireless Networks ; Antenna Design and Analysis
Authors: Shivang Agarwal | Amartya Banerjee
Source: Journal of Computational Physics (article, 2023-10-17)
Field: Materials Science — Materials Chemistry

Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves We formulate and implement a spectral method for solving the Schrödinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials such as nanotubes (of arbitrary chirality), nanowires, nanoribbons, chiral nanoassemblies, nanosprings and nanocoils, in an accurate, efficient and systematic manner. Our work is motivated by the observation that one of the most successful methods for carrying out electronic structure calculations of bulk/crystalline systems — the plane-wave method — is a spectral method based on eigenfunction expansion. Our scheme avoids computationally onerous approximations involving periodic supercells often employed in conventional plane-wave calculations of quasi-one-dimensional materials, and also overcomes several limitations of other discretization strategies, e.g., those based on finite differences and atomic orbitals. The basis functions in our method — called helical waves (or twisted waves) — are eigenfunctions of the Laplacian with symmetry adapted boundary conditions, and are expressible in terms of plane waves and Bessel functions in helical coordinates. We describe the setup of fast transforms to carry out discretization of the governing equations using our basis set, and the use of matrix-free iterative diagonalization to obtain the electronic eigenstates. Miscellaneous computational details, including the choice of eigensolvers, use of a preconditioning scheme, evaluation of oscillatory radial integrals and the imposition of a kinetic energy cutoff are discussed. We have implemented these strategies into a computational package called HelicES (Helical Electronic Structure). We demonstrate the utility of our method in carrying out systematic electronic structure calculations of various quasi-one-dimensional materials through numerous examples involving nanotubes, nanoribbons and nanowires. We also explore the convergence properties of our method, and assess its accuracy and computational efficiency by comparison against reference finite difference, transfer matrix method and plane-wave results. We anticipate that our method will find applications in computational nanomechanics and multiscale modeling, for carrying out transport calculations of interest to the field of semiconductor devices, and for the discovery of novel chiral phases of matter that are of relevance to the burgeoning quantum hardware industry. Discretization ; Eigenfunction ; Eigenvalues and eigenvectors ; Boundary value problem ; Schrödinger equation ; Computation ; Mathematics ; Mathematical analysis ; Physics ; Quantum mechanics ; Algorithm Chemical and Physical Properties of Materials ; Advanced Chemical Physics Studies ; Graphene research and applications
Authors: Timothy Michael Carter Leshuk | Zachary W. Young | Bradley Wilson | Zi Qi Chen | Danielle Smith | Greg Lazaris | Mary Gopanchuk | Sean McLay | Corin Seelemann | Theo Paradis | Asfaw Bekele | Rodney Guest | Hafez Massara | Todd R. White | Warren Zubot | Daniel J. Letinski | Aaron D. Redman | D. Grant Allen | Frank Gu
Source: ChemRxiv (preprint, 2023-07-17)
Field: Chemistry — Analytical Chemistry

A light touch: solar photocatalysis detoxifies oil sands process-affected waters prior to significant treatment of naphthenic acids or acid extractable organics The toxicity of oil sands process-affected water (OSPW) has been associated to its dissolved organics, a complex mixture of naphthenic acid fraction components (NAFCs). Here, we evaluated solar treatment with buoyant photocatalysts (BPCs) as a candidate passive advanced oxidation process (P-AOP) for OSPW remediation, according to both analytical chemistry and standard rainbow trout (Oncorhynchus mykiss) and fathead minnow (Pimephales promelas) whole effluent toxicity (WET) bioassays. Solar photocatalysis with BPCs fully degraded naphthenic acids (NAs) and acid extractable organics (AEO) in 3 different OSPW samples, however fish toxicity was eliminated well before concentrations of dissolved organics had significantly diminished, within <2 days of sunlight exposure for all OSPWs. Classical NAs and AEO, traditionally considered among the principal toxicants in OSPW, were not correlated with OSPW toxicity herein. Instead, petroleomic mass spectrometry (MS) analysis revealed low polarity organosulfur NAFCs – O2S− and OS+ (putatively naphthenic sulfoxides), together composing <10% of the total AEO – were correlated with WET outcomes, and apparently accounted for the majority of waters’ toxicity, as described by a physiologically-based model (PBM) of tissue partitioning. These results demonstrate that complete elimination of OSPW toxicity per standard WET bioassays is achievable without significant changes to overall concentrations of dissolved organics, suggesting that most AEO are toxicologically benign, and toxicity may instead be driven by only a small subset of NAFCs, which are preferentially photocatalytically treated. These findings have implications for OSPW release, for which a less extensive but more selective treatment may be required than previously expected. Chemistry ; Naphthenic acid ; Toxicity ; Environmental chemistry ; Bioassay ; Oil sands ; Environmental remediation ; Pimephales promelas ; Photocatalysis ; Minnow ; Contamination ; Organic chemistry ; Fish <Actinopterygii> ; Ecology ; Biology Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Debdas Dhabal | Rajat Kumar | Valeria Molinero
Source: ChemRxiv (preprint, 2023-12-26)
Field: Materials Science — Materials Chemistry

Liquid-Liquid Transition in a Machine-Learned Coarse grained Water Model Mounting experimental evidence supports the existence of a liquid-liquid transition (LLT) in high-pressure supercooled water. However, fast crystallization of supercooled water impedes the identification of the LLT line TLL(p) in experiments. While the most accurate all-atom (AA) water models display a LLT, their computational cost limits investigations of its interplay with ice formation. Coarse-grained (CG) models provide over 100-fold computational efficiency gain over AA models, enabling the study of water crystallization, but have not yet shown to have a LLT. Here we demonstrate that the CG machine-learned water model ML-BOP has a LLT that ends in a criti-cal point at pc = 170±10 MPa and Tc = 181±3 K. The TLL(p) of ML-BOP is almost identical to the one of TIP4P/2005, adding to the similarity in the equation of state of liquid water in both models. The simulations reveal that TLL(p) coincides with the line of maximum crystallization rate Tx(p) of supercooled ML-BOP, supporting a mechanistic relationship between the structural transformation in liquid water and the formation of ice. Supercooling ; Crystallization ; Water model ; Liquid water ; Liquid liquid ; Thermodynamics ; Chemistry ; Materials science ; Physics ; Computer science ; Crystallography ; Molecular dynamics ; Chromatography ; Computational chemistry Material Dynamics and Properties ; Theoretical and Computational Physics ; Machine Learning in Materials Science
Authors: Dániel Vadas | Katalin Bocz | Tamás Igricz | János Volk | S. Bordács | Lajos Madarász | György Marosi
Source: Advanced Industrial and Engineering Polymer Research (article, 2023-04-03)
Field: Materials Science — Polymers and Plastics

Novel manufacturing method for highly flexible poly(lactic acid) foams and ferroelectrets Poly (lactic acid) (PLA) foams have demonstrated a high variety of functional characteristics, still, the rigidity of this cellular material remains a major limiting factor when it comes to implementation options. In this contribution, PLA foams with outstanding flexibility were created for the first time by a new approach of uniaxial stretching and immediate relaxation following supercritical CO2-assisted extrusion foaming. Instead of improving the resilience of the PLA raw material, structural elasticity of the foam was achieved via altering the deformation mechanism from cell wall collapse or rupture towards reversible and extensive flexural strain. In addition, PLA foams with excellent piezoelectric properties were also achieved via high-voltage corona poling, giving additional function to the lens-like anisotropic foam cells. This foaming technology creates the opportunity to produce PLA piezoelectrets in a way entirely different from the state-of-the-art methods. Correlation between the tensile as well as compression elongations and moduli, cell morphology and longitudinal piezoelectric coefficients (d33) of electretized foam samples were studied. Unprecedented reversible tensile elongations of up to 16% and total elongations of up to 35% were reached, as well as considerable d33 values in the range of 50–320 pC/N were obtained for PLA ferroelectrets. Materials science ; Composite material ; Piezoelectricity ; Ultimate tensile strength ; Extrusion Polymer Foaming and Composites ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: David G. Shaw | Ian Bruno | Stuart Chalk | Glenn Hefter | David Brynn Hibbert | Robin A. Hutchinson | M. Clara F. Magalhães | Joseph W. Magee | Leah McEwen | John Rumble | Gregory T. Russell | W. Earle Waghorne | Thomas Walczyk | Timothy J. Wallington
Source: Pure and Applied Chemistry (article, 2023-08-21)
Field: Chemistry — Physical and Theoretical Chemistry

Chemical data evaluation: general considerations and approaches for IUPAC projects and the chemistry community (IUPAC Technical Report) The International Union of Pure and Applied Chemistry (IUPAC) has a long tradition of supporting the compilation of chemical data and their evaluation through direct projects, nomenclature and terminology work, and partnerships with international scientific bodies, government agencies and other organizations. The IUPAC Interdivisional Subcommittee on Critical Evaluation of Data (ISCED) has been established to provide guidance on issues related to the evaluation of chemical data. In this first report we define the general principles of the evaluation of scientific data and describe best practices and approaches to data evaluation in chemistry. Chemical nomenclature ; Terminology ; Chemistry ; Nomenclature ; Work (physics) ; Management science ; Organic chemistry ; Engineering ; Taxonomy (biology) History and advancements in chemistry ; Radioactive Decay and Measurement Techniques ; Geochemistry and Geologic Mapping
Authors: Raghda Abu Elnasr | Samy H. Aly | Sherif Yehia | Fatema Z. Mohammad
Source: Journal of Superconductivity and Novel Magnetism (article, 2023-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetocaloric Effect in R6Fe23: R = Dy, Ho, Er, and Tm Abstract We present a mean field study on the R 6 Fe 23 system, where R = Dy, Ho, Er, and Tm, to calculate the magnetization, magnetic heat capacity, and the magnetocaloric effect (MCE) (isothermal entropy change (ΔS m ) and the adiabatic temperature change (ΔT ad )) for different field changes up to 5 T and at temperatures ranging from 0 to 600 K. The maximum ΔS m , using the trapezoidal method, for the R 6 Fe 23 system is in the range 4.9–9.8 J/K mol, and the maximum ΔT ad is in the range 9.56–15.17 K for a field change Δ H = 5 T. The largest ΔS m and largest ΔT ad are found for Tm 6 Fe 23 to be 9.8 J/K mol and 15.17 K at Curie temperature T c = 489 K, for Δ H = 5 T. The relative cooling power RCP(S) is in the range 148–560 J/mol for Δ H = 5 T, which is comparable to that of bench-mark materials, e.g., Gd. Also, the RCP based on the adiabatic temperature change, RCP(T) is in the range 449–1092 K 2 for Δ H = 5 T, which is comparable also to that of bench-mark materials, e.g., Gd. We investigated the type of phase transition in the light of universal curves, Arrott plots, and the behavior of the magnetic moment, magnetic heat capacity, and MCE (ΔS m , ΔT ad ), which confirm that the type of phase transition at T c of this system is second-order phase transition (SOPT). A calculation of some critical exponents adds more evidence that the MFT is fairly suitable to handle the aforementioned properties in the studied systems. Magnetic refrigeration ; Materials science ; Curie temperature ; Isothermal process ; Adiabatic process ; Heat capacity ; Atmospheric temperature range ; Condensed matter physics ; Magnetic field ; Phase transition ; Thermodynamics ; Magnetization ; Analytical Chemistry (journal) ; Physics ; Ferromagnetism ; Chemistry Magnetic and transport properties of perovskites and related materials ; Shape Memory Alloy Transformations ; Rare-earth and actinide compounds
Authors: Harsh S. Shah | Jiuchuang Yuan | Tian Xie | Zhuocen Yang | Chao Chang | Chandler Greenwell | Qun Zeng | Guangxu Sun | Brandon N. Read | Timothy S. Wilson | Henry U. Valle | Shan-Ming Kuang | Jian Wang | Sivakumar Sekharan | Jessica F. Bruhn
Source: Chemistry - A European Journal (article, 2023-02-06)
Field: Chemistry — Physical and Theoretical Chemistry

Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations** Establishing the absolute configuration of chiral active pharmaceutical ingredients (APIs) is of great importance. Single crystal X-ray diffraction (scXRD) has traditionally been the method of choice for such analysis, but scXRD requires the growth of large crystals, which can be challenging. Here, we present a method for determining absolute configuration that does not rely on the growth of large crystals. By examining microcrystals formed with chiral probes (small chiral compounds such as amino acids), absolute configuration can be unambiguously determined by microcrystal electron diffraction (MicroED). Our streamlined method employs three steps: (1) virtual screening to identify promising chiral probes, (2) experimental cocrystal screening and (3) structure determination by MicroED and absolute configuration assignment. We successfully applied this method to analyze two chiral API molecules currently on the market for which scXRD was not used to determine absolute configuration. Cocrystal ; Absolute configuration ; Molecule ; Chemistry ; Absolute (philosophy) ; Crystallography ; Materials science ; Stereochemistry ; Organic chemistry Crystallography and molecular interactions ; Molecular spectroscopy and chirality ; Crystallization and Solubility Studies
Authors: Alberta Longhini | Marco Moletta | Alfredo Reichlin | Michael C. Welle | Alexander Kravberg | Yufei Wang | David Held | Zackory Erickson | Danica Kragić
Source:  (article, 2023-05-29)
Field: Materials Science — Polymers and Plastics

Elastic Context: Encoding Elasticity for Data-driven Models of Textiles Elastic Context: Encoding Elasticity for Data-driven Models of Textiles Physical interaction with textiles, such as assistive dressing or household tasks, requires advanced dexterous skills. The complexity of textile behavior during stretching and pulling is influenced by the material properties of the yarn and by the textile's construction technique, which are often unknown in real-world settings. Moreover, identification of physical properties of textiles through sensing commonly available on robotic platforms remains an open problem. To address this, we introduce Elastic Context (EC), a method to encode the elasticity of textiles using stress-strain curves adapted from textile engineering for robotic applications. We employ EC to learn generalized elastic behaviors of textiles and examine the effect of EC dimension on accurate force modeling of real-world non-linear elastic behaviors. Elasticity (physics) ; Yarn ; ENCODE ; Textile ; Context (archaeology) ; Encoding (memory) ; Computer science ; Linear elasticity ; Mechanical engineering ; Structural engineering ; Materials science ; Artificial intelligence ; Engineering ; Composite material Textile materials and evaluations ; Advanced Sensor and Energy Harvesting Materials ; 3D Shape Modeling and Analysis