Results 81 to 90 of about 252,947 (268)

Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K

Acta Crystallographica Section E, 2008
The structure of the title compound, C17H18FN3O3·6H2O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields ...
Birger Dittrich, Francesca P. A. Fabbiani   +1 more
doaj   +1 more source

Hydrogen Bonding in  2,2,2-Trifluoroethanol 

Journal of Molecular Modeling
Abstract Context 2,2,2-Trifluoroethanol (TFE) is known as a membrane mimetic solvent. The IR spectrum, 1H NMR spectrum and 13C NMR spin‒lattice relaxation times (T1) and nuclear Overhauser effect (NOE) data are consistent with extensive hydrogen bonding in TFE, but do not lead to structural features of the hydrogen bonding.
Soon, Ng, Yaoming, Xie, Henry F, Schaefer   +2 more
openaire   +2 more sources

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Designing Polymer Nanocomposites for X‐Ray Shielding: Mechanisms, Architectures, and Scalable Processing

Advanced Engineering Materials, EarlyView.
This review highlights advances in lightweight, lead‐free polymer nanocomposites for diagnostic X‐ray shielding. By linking filler chemistry, dispersion, architecture, and photon interaction mechanisms, it establishes structure–performance relationships guiding material design.
Aklilu G. Messele, Hossein Ipakchi, Tizazu H. Mekonnen   +2 more
wiley   +1 more source

Feasibility of Nitrogen as a Carrier Gas for Inconel Cold Spray in Hydropower Application

Advanced Engineering Materials, EarlyView.
N2, despite being nearly two orders of magnitude cheaper than He, is a feasible carrier gas for cold spray Inconel coatings in hydropower repair applications when higher gas temperature and pressure are used. Reducing powder size significantly improved cavitation resistance, while the addition of fine chromium carbide particles further enhanced erosion
Tianhao Wang, Mayur Pole, Tingkun Liu, Kenneth A. Ross, Christopher B. Smith   +4 more
wiley   +1 more source

Impact of O-H···π Hydrogen Bond on IR and NMR Parameters of Cannabidiol: Theoretical and Experimental Study

Molecules
This study investigates the influence of weak hydrogen bonds on the conformational properties and spectral characteristics of cannabidiol (CBD). Using a combination of FTIR and NMR spectroscopy, we analyze the effects of intramolecular hydrogen bonding ...
Aneta Buczek, Kacper Rzepiela, Teobald Kupka, Małgorzata A. Broda   +3 more
doaj   +1 more source

Machine Learning‐Supported Analysis for Predicting and Visualizing Nonlinear Relationships Between Material Properties in Electroplated Chromium Layers

Advanced Engineering Materials, EarlyView.
This study applies machine learning regression to predict chromium layer thickness in decorative trivalent chromium electroplating, using 441 experiments from laboratory‐scale (1L) and pilot‐scale (14L) setups. Tree‐based models, particularly CatBoost, outperformed linear regression by capturing nonlinear parameter interactions (R2$R^2$ up to 0.77 ...
Christoph Baumer, Christopher Mai, Luca Eisentraut, Andreas Bund, Ricardo Buettner   +4 more
wiley   +1 more source

Microstructure, Thermal Transport, and Dry‐Sliding Tribology of Powder‐Metallurgy Al7075 Composites Reinforced With Sol–Gel‐Derived ZnO–rGO Hybrid Nanoparticles

Advanced Engineering Materials, EarlyView.
Sol–gel‐derived ZnO–rGO hybrid nanoparticles enable Al7075 powder‐metallurgy composites to achieve concurrent gains in hardness and thermal conductivity while markedly lowering friction and wear. The hybrid architecture couples ZnO‐based load support with rGO‐assisted lamellar sliding and heat spreading, revealing a promising route toward lightweight ...
Bunyamin Aksakal, Cevher Kursat Macit, Merve Ayık, Hakan Tutumlu   +3 more
wiley   +1 more source

Investigation of physicochemical drivers directing ionic liquid assembly on polymeric nanoparticles

Electrochemical Science Advances
Ionic liquids (ILs) have emerged as promising biomaterials for enhancing drug delivery by functionalizing polymeric nanoparticles (NPs). Despite the biocompatibility and biofunctionalization they confer upon the NPs, little is understood regarding the ...
Sara X. Edgecomb, Christine M. Hamadani, Angela Roberts, George Taylor, Anya Merrell, Ember Suh, Mahesh Loku Yaddehige, Indika Chandrasiri, Davita L. Watkins, Eden E. L. Tanner   +9 more
doaj   +1 more source

High‐Resolution Corrosion Fingerprinting of Alloy Libraries via Microdroplet Spectroelectrochemistry

Advanced Engineering Materials, EarlyView.
Ionic‐liquid microdroplet spectroelectrochemistry enables stable, localized electrochemical measurements over extended timescales. By coupling impedance spectroscopy, wetting analysis, finite‐element simulations, and operando Raman spectroscopy, it disentangles geometrical and electrochemical effects, opening new opportunities for rapid corrosion ...
Ekaterina Kurchavova, Oumaïma Gharbi, Mireille Turmine, Vincent Vivier   +3 more
wiley   +1 more source