jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gabriel dos Passos Gomes | Guangcan Xu | Xiao-Lei Zhu | Lise‐Marie Chamoreau | Yongmin Zhang | Olivia Bistri Aslanoff | Sylvain Roland | Igor V. Alabugin | Matthieu Sollogoub
Source: ChemRxiv (preprint, 2020-04-23)
Field: Chemistry — Organic Chemistry

Mapping the coordination space for C−H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions What happens when a C−H bond is forced to interact with unpaired pairs of electrons at a positively charged metal? Such interactions can be considered as “contra-electrostatic” H-bonds, which combine the familiar orbital interaction pattern characteristic for the covalent contribution to the conventional H-bonding with an unusual contra-electrostatic component. Whereas electrostatics is strongly stabilizing in the conventional C−H•••X bonds where X is an electronegative main group element, it is destabilizing in the C−H•••M contacts when M is Au(I), Ag(I), or Cu(I) of NHC−M−Cl systems. Such remarkable C−H•••M interaction became experimentally accessible within (a-ICyDMe)MCl, NHC−Metal complexes embedded into cyclodextrins. Computational analysis of the model systems suggests that the overall interaction energies are relatively insensitive to moderate variations in the directionality of interaction between a C−H bond and the metal center, indicating stereoelectronic promiscuity of fully filled set of d-orbitals. A combination of experimental and computational data demonstrates that metal encapsulation inside the cyclodextrin cavity forces the C−H bond to point toward the metal, and reveals a still attractive “contra-electrostatic” H-bonding interaction. Electrostatics ; Chemistry ; Crystallography ; Covalent bond ; Electrostatic interaction ; Interaction energy ; Atomic orbital ; Natural bond orbital ; Metal ; Unpaired electron ; Chemical physics ; Computational chemistry ; Electron ; Physics ; Molecule ; Density functional theory ; Physical chemistry ; Quantum mechanics Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: N. D. Rekha
Source: World Journal of Advanced Research and Reviews (article, 2020-11-30)
Field: Materials Science — General Materials Science

Nanomaterials in structural engineering: Strength and durability enhancements The integration of nanomaterials in structural engineering has revolutionized the construction industry by significantly enhancing the strength, durability, and sustainability of building materials. The incorporation of nanoparticles such as nano-silica, carbon nanotubes (CNTs), graphene oxide, nano-alumina, and titanium dioxide has led to substantial improvements in mechanical properties, including increased compressive and tensile strength, reduced porosity, and enhanced resistance to environmental degradation. These nanomaterials play a critical role in refining the microstructure of cementitious composites, optimizing hydration processes, and improving thermal and chemical stability. This paper provides a comprehensive review of various nanomaterials used in structural engineering, highlighting their mechanisms of reinforcement at the molecular level. The advantages of nanotechnology in construction materials, such as improved workability, crack resistance, self-healing capabilities, and energy efficiency, are discussed in detail. Additionally, challenges associated with the large-scale implementation of nanomaterials, including cost constraints, potential health hazards, and long-term durability concerns, are critically analyzed. Furthermore, the study incorporates case studies and experimental data to demonstrate the practical applications of nanotechnology in real-world construction projects. These case studies illustrate the role of nanomaterials in enhancing the performance of concrete, steel, and composite structures, leading to more resilient and sustainable infrastructure. Finally, future research directions are explored, focusing on the development of eco-friendly and cost-effective nanomaterials, advancements in nanotechnology-enabled self-sensing materials, and the potential for 3D printing applications in construction. The findings of this paper contribute to the growing body of knowledge in nanotechnology-driven structural engineering, emphasizing its transformative impact on the construction industry and paving the way for next-generation smart and sustainable materials. Durability ; Nanomaterials ; Materials science ; Forensic engineering ; Construction engineering ; Engineering ; Composite material ; Nanotechnology Material Properties and Applications
Authors: Masoud Soroush
Source: Processes (article, 2020-03-26)
Field: Chemistry — Organic Chemistry

Special Issue on “Computational Methods for Polymers” Polymers play a key role in our daily lives [...] Key (lock) ; Polymer ; Computer science ; Materials science ; Computer security ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer Nanocomposites and Properties ; Polymer crystallization and properties
Authors: Maciej Śniechowski | Tomasz Kozik | W. Łużny
Source: Polimery (article, 2020-09-01)
Field: Materials Science — Polymers and Plastics

Dopant ions size impact on structural properties of ordered poly(3,4-ethylenedioxythiophene) systems The purpose of this work was to determine whether the structures of ordered part of novel poly(3,4-ethylenedioxythiophene) PEDOT : OTf (doped with trifluoromethanesulfonate anions) and PEDOT : HSulf (doped with hydrogensulfate anions) systems could really be simply the layered structure of PEDOT : Tos (doped with tosylate anions) with the counter ion changed to the appropriate one. Insight into this problem could be provided by molecular dynamics simulations but also by swarm intelligence optimization, developed earlier for the purpose of investigating the other structures. Dopant ; Poly(3,4-ethylenedioxythiophene) ; Ion ; Materials science ; Doping ; Chemical engineering ; Composite material ; Conductive polymer ; Chemistry ; Polymer ; Optoelectronics ; Organic chemistry ; Engineering Conducting polymers and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Analytical Chemistry and Sensors
Authors: Sherif J. Kaldas | Chieh‐Hung Tien | Gabriel dos Passos Gomes | Stephanie Meyer | Martynas J. Širvinskas | Hayden Foy | Travis Dudding | Andrei K. Yudin
Source: ChemRxiv (preprint, 2020-07-07)
Field: Chemistry — Organic Chemistry

DABN Borazabicycles: Formation from MIDA Boronates and Synthetic Utility We report that coordinative hemilability allows the MIDA amine to behave as a nucleophile to intercept π-allyl intermediates. A mechanistic investigation indicates that this rearrangement proceeds through an SN2-like displacement at tetrasubstituted boron to furnish novel DABN (2,8- dioxa-5-aza-1-borabicyclo[3.3.1]nonane-3,7-dione) boronates. Oxidative addition into the N-C bond of the DABN scaffold reverses the reaction and furnishes borylated π-allyl intermediates that can then be trapped with complete linear selectivity. DFT calculations indicate that stabilizing interactions in the transition state, as well as the steric bulk of the MIDA unit, are the origins of the excellent regioselectivity. We further demonstrate the utility of our new reagents by way of a 3-component coupling that features allylammonium DABN boronates as linchpin reagents. This report disseminates a previously unknown aspect of MIDA boronates that can now be exploited. Computer science ; Business Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis
Authors: Toan Dao Thanh
Source: The Transport and Communications Science Journal (article, 2020-01-31)
Field: Materials Science — Materials Chemistry

A study on memory data retention in high-temperature environments for automotive The automotive memory devices especially work in high-temperature because they are located close to engine, exhaust units; those require high reliable operation and long-life data retention in high-temperature environments. This paper reports on the investigation of memory data retention of a nano-organic material-based nonvolatile memory in high-temperature environments. The decay of memory state current was theoretically presented as a stretched-exponential law. By fitting the measured currents to the stretched-exponential equation at different temperatures, the activation energy of decay and acceleration factor was deduced, which allows to predict the device performance at high-temperature environment like in a car. The method presented in study can be applied to estimate the memory data retention at high-temperature for other car memories Data retention ; Acceleration ; Work (physics) ; Automotive industry ; Exponential function ; Non-volatile memory ; Computer science ; Materials science ; State (computer science) ; Optoelectronics ; Mechanical engineering ; Physics ; Engineering ; Thermodynamics ; Algorithm ; Mathematics Thermal properties of materials ; Neural Networks and Applications ; Thermography and Photoacoustic Techniques
Authors: Emma K. Grant | David J. Fallon | Michael M. Hann | Ken G. M. Fantom | Chad Quinn | Francesca Zappacosta | Roland S. Annan | Chun‐wa Chung | Paul Bamborough | David P. Dixon | Peter Stacey | David House | Vipulkumar K. Patel | Nicholas C. O. Tomkinson | Jacob T. Bush
Source: ChemRxiv (preprint, 2020-04-01)
Field: Chemistry — Organic Chemistry

PhotoAffinity Bits: A Photoaffinity-Based Fragment Screening Platform for Efficient Identification of Protein Ligands Advances in genomic analyses enable the identification of new proteins that are associated with disease. To validate these targets, tool molecules are required to demonstrate that a ligand can have a disease-modifying effect. Currently, as tools are reported for only a fraction of the proteome, platforms for ligand discovery are essential to leverage insights from genomic analyses. Fragment screening offers an efficient approach to explore chemical space, however, it remains challenging to develop techniques that are both sufficiently high-throughput and sensitive. We present a fragment screening platform, termed PhABits (PhotoAffinity Bits), which utilises a library of photoreactive fragments to covalently capture fragment-protein interactions. Hits can be profiled to determine potency and site of crosslinking, and subsequently developed as reporters in a competitive displacement assay to identify novel hit matter. We envision that the PhABits will be widely applicable to novel protein targets, identifying starting points in the development of therapeutics. Fragment (logic) ; Computational biology ; Proteome ; Photoaffinity labeling ; Drug discovery ; Identification (biology) ; Chemistry ; Small molecule ; Computer science ; Ligand (biochemistry) ; Combinatorial chemistry ; Binding site ; Biochemistry ; Biology ; Programming language ; Receptor Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Chemical Synthesis and Analysis
Authors: Jizu Huang | Chao Yang | Ying Wei
Source: arXiv (Cornell University) (preprint, 2020-07-09)
Field: Materials Science — Materials Chemistry

Parallel energy-stable solver for a coupled Allen-Cahn and Cahn-Hilliard system In this paper, we study numerical methods for solving the coupled Allen-Cahn/Cahn-Hilliard system associated with a free energy functional of logarithmic type. To tackle the challenge posed by the special free energy functional, we propose a method to approximate the discrete variational derivatives in polynomial forms, such that the corresponding finite difference scheme is unconditionally energy stable and the energy dissipation law is maintained. To further improve the performance of the algorithm, a modified adaptive time stepping strategy is adopted such that the time step size can be flexibly controlled based on the dynamical evolution of the problem. To achieve high performance on parallel computers, we introduce a domain decomposition based, parallel Newton-Krylov-Schwarz method to solve the nonlinear algebraic system constructed from the discretization at each time step. Numerical experiments show that the proposed algorithm is second-order accurate in both space and time, energy stable with large time steps, and highly scalable to over ten thousands processor cores on the Sunway TaihuLight supercomputer. Discretization ; Solver ; Scalability ; Computer science ; Energy (signal processing) ; Nonlinear system ; Applied mathematics ; Supercomputer ; Dissipation ; Parallel computing ; Cahn–Hilliard equation ; Backward differentiation formula ; Domain decomposition methods ; Polynomial ; Mathematics ; Mathematical optimization ; Mathematical analysis ; Finite element method ; Physics ; Partial differential equation Solidification and crystal growth phenomena ; Advanced Numerical Methods in Computational Mathematics ; Fluid Dynamics and Thin Films
Authors: Jin‐Young Lee | Matthieu Schapira
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-10-02)
Field: Chemistry — Organic Chemistry

Negative controls of chemical probes can be misleading ABSTRACT Chemical probes are selective modulators that are used in cell assays to link a phenotype to a gene and have become indispensable tools to explore gene function and discover therapeutic targets. While binding to off-targets can be acceptable or beneficial for drugs, it is a confounding factor for chemical probes, as the observed phenotype may be driven by inhibition of an unknown off-target instead of the targeted protein. A negative control – a close chemical analog of the chemical probe that is inactive against the intended target – is typically used to verify that the phenotype is indeed driven by targeted protein. Here, we compare the selectivity profiles of four unrelated chemical probes and their respective negative controls and find that the control is sometimes inactive against up to 80% of known off-targets, suggesting that a lost phenotype upon treatment with the negative control may be driven by loss of inhibition of the off-target. To extend this analysis, we inspect the crystal structures of 90 pairs of unrelated proteins, where both proteins within each pair is in complex with the same drug-like ligand, and estimate that in 50% of cases, methylation (a simple chemical modification often used to generate negative controls) of the ligand at a position that will preclude binding to one protein (intended target) will also preclude binding to the other (off-target). These results uncover a risk associated with the use of negative controls to confirm gene-phenotype associations. We propose that a best practice should rather be to verify that two chemically unrelated chemical probes targeting the same protein lead to the same phenotype. Abstract Figure Phenotype ; Computational biology ; Gene ; Ligand (biochemistry) ; Confounding ; Chemical biology ; Function (biology) ; Biology ; Target protein ; Loss function ; Genetics ; Negative control ; Chemistry ; Receptor ; Medicine Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Tarık Uçar | Kubilay Aziz
Source: European Journal of Formal Sciences and Engineering (article, 2020-08-15)
Field: Chemistry — Analytical Chemistry

An Investigation on Improvements to Ultrasound Reactor Configuration for Extraction of Phytochemicals in Industrial Scale Industrial attentiveness and demand for natural bioactive compounds are rising continuously, regarding their growing commercial values in nutrition, pharmaceuticals, cosmetics and many other industries. The progress in ultrasound technology has spread the use of ultrasonication on a broad field of application areas, including extraction of bio-materials from plant sources. Ultrasound-assisted extraction is a powerful alternative to conventional techniques, in terms of extracting bio-compounds from variable kinds of matrices, higher efficiency, reduced extraction time, toxic-free operation, lower energy demand, lesser water consumption and better extract quality. Existing research pointed out that the reactor configuration is vital for maximizing the efficacy of extraction process, however basic reactor configurations that were mainly used in the literature may not be feasibly adapted to full-scale industrial applications. In this study, an investigation on possible improvements and modifications to existing reactor designs are discussed, such as detecting the optimum frequency range of ultrasound transmission depending on the material rheology and composition, possible modifications in beam-forming by means of frequency modulation and finally transmitting the waves in combination of different frequencies. Process engineering ; Extraction (chemistry) ; Biochemical engineering ; Scale (ratio) ; Process (computing) ; Computer science ; Sonication ; Ultrasonic sensor ; Environmental science ; Engineering ; Chemistry ; Acoustics ; Chemical engineering ; Chromatography Chromatography in Natural Products ; Spectroscopy and Chemometric Analyses ; Microbial Inactivation Methods
Authors: Serhii Liashenko
Source: International Journal of Emerging Trends in Engineering Research (article, 2020-05-25)
Field: Chemistry — Analytical Chemistry

Determination and Estimation of the Influence of Different Types of Disturbances on the Thick Juice Colour The article considers the inefficient Ukrainian sugar mill operation and the influence of the evaporator automated process control system on energy efficiency of sugar beet production. Sugar production issues which decrease its competitiveness in Ukraine have been identified. Analysis about the impact of the major production departments has been carried out. The influence of the evaporator on the energy efficiency of the factory and on the quality of the products that must be competitive is proved. The study determined the influence of juice quality indicators during evaporation on the quality of sugar and the drawbacks in mathematical support of automated process control systems (APCS), which occur when evaporation conditions change. Estimation ; Biological system ; Food science ; Statistics ; Mathematics ; Chemistry ; Biology ; Engineering Spectroscopy and Chemometric Analyses
Authors: Stanislav I. Maslovski
Source: Electronics (article, 2020-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Engineering Metamaterials: Present and Future A couple of decades have passed since the advent of electromagnetic metamaterials [...] Metamaterial ; Engineering ; Engineering physics ; Physics ; Systems engineering ; Computer science ; Optics Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Energy Harvesting in Wireless Networks
Authors: Cătălin Negoiţă | Mirela Praisler
Source: Annals of the ”Dunarea de Jos” University of Galati Fascicle II Mathematics Physics Theoretical Mechanics (article, 2020-12-26)
Field: Chemistry — Electrochemistry

Improved detection of 2C-x and Dox amphetamines – an analytical tool mitigating the environmental impact of their illicit manufacturing, consumption and disposal Numerous studies made worldwide have indicated that treated and untreated wastewater entering surface waters contains illicit drugs, as a result of human consumption and excretion, illicit manufacturing processes and improper disposal. The results indicate that these wastes, and hence the drugs of abuse exposure, influences the plants and animals and the associated health of streams. The hallucinogenic 2C-x and DOx amphetamines are synthetic psychotropic drugs that have been increasingly reported in seizures, especially in Europe and the US. This paper presents a new combination of artificial intelligence techniques that improves the celerity of the detection of these illicit drugs based on their ATR-FTIR spectra, while decreasing the required computational resources. Illicit drug ; Consumption (sociology) ; Drugs of abuse ; Environmental science ; Pharmacology ; Drug ; Medicine Electrochemical Analysis and Applications ; Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies
Authors: Shahrokh Rahmani | Tito Andriollo | Mads Rostgaard Sonne | Jesper Henri Hattel
Source: Mechanics of Materials (article, 2020-09-16)
Field: Materials Science — Materials Chemistry

Modeling the deformation of fresh porcine bellies: A quantitative comparison of different constitutive formulations Ogden ; Constitutive equation ; Deformation (meteorology) ; Materials science ; Finite element method ; Linear elasticity ; Compression (physics) ; Mechanics ; Viscoelasticity ; Work (physics) ; Viscosity ; Structural engineering ; Composite material ; Physics ; Thermodynamics ; Engineering High-Velocity Impact and Material Behavior ; Orthopedic Infections and Treatments ; Optical measurement and interference techniques
Authors: Rachelle Black | Alexey Barkhanskiy | Lennart A. I. Ramakers | Alina Theisen | Jeffery M. Brown | Bruno Bellina | Drupad K. Trivedi | Perdita E. Barran
Source: ChemRxiv (preprint, 2020-11-09)
Field: Chemistry — Spectroscopy

Characterization of Protein Structure with Ion Mobility Mass Spectrometry, Multiplexed Fragmentation Strategies and Data Directed Analysis Activated ion mobility measurements provide Insights to the stability of tertiary and quaternary structures of proteins and pairing such approaches with fragmentation can delineate which part(s) of the primary sequence are disrupted from a folded structure. In this work we use 213 nm photodissociation coupled with ion mobility mass spectrometry and collisional activation to determine the conformational landscape of model proteins. UVPD experiments are performed on proteins following in source activation as well as on collisionally activated photoproducts post ion mobility separation. For cytochrome c, there is a significant increase in the fragmentation yield with collisional activation post mobility, for all conformational states. Similar strategies are deployed with the model multimeric proteins, concanavalin a, and haemoglobin. For these complexes’ CID leads to classic asymmetric charge distribution in subunit products, which when preceded by UV irradiation yields fragments from within the sub-unit that can be mapped to the quaternary fold. Data driven, multivariate analysis (MVA) was used to determine the significant differences in UVPD and CID fragmentation pattern following in source activation. This data driven approach reveals diagnostic fragments without a priori assignments limited to predicated backbone cleavage and provides a new approach to map conformation landscapes that may have wider utility. Fragmentation (computing) ; Chemistry ; Mass spectrometry ; Ion-mobility spectrometry ; Protein quaternary structure ; Tandem mass spectrometry ; Protein subunit ; Photodissociation ; Analytical Chemistry (journal) ; Chromatography ; Photochemistry ; Biochemistry ; Computer science Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Advanced Proteomics Techniques and Applications