Results 71 to 80 of about 10,224 (255)

Summation Solute Hydrogen Bonding Acidity Values for Hydroxyl Substituted Flavones Determined by NMR Spectroscopy

Natural Product Communications, 2013
The flavonoids are a structurally diverse class of natural products that exhibit a broad spectrum of biochemical activities. The flavones are one of the most studied flavonoid subclasses due to their presence in dietary plants and their potential to ...
William L. Whaley, Ekua M. Okoso-amaa, Cody L. Womack, Anna Vladimirova, Laura B. Rogers, Margaret J. Risher, Michael H. Abraham   +6 more
doaj   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

Computation of the pK_a Values of Gallic Acid and Its Anionic Forms in Aqueous Solution: A Self-Similar Transformation Approach for Accurate Proton Hydration Free Energy Estimation

Molecules
The Gibbs free energies of gallic acid (GA) and its anionic forms in aqueous solution were computed utilizing density functional theory (DFT) at the LSDA, M062X, B3LYP/QZVP levels, in conjunction with the SMD solvation model. The pKa values corresponding
Marcin Molski
doaj   +1 more source

A Knowledge‐Based Approach for Understanding and Managing Additive Manufacturing Data

Advanced Engineering Materials, EarlyView.
Additive manufacturing processes generate a large amount of data. Effectively managing, understanding, and retrieving information from this data remains a major challenge. Therefore, we propose an ontology‐based approach to integrate heterogeneous data, enable semantic queries, and support decision‐making.
Mina Abd Nikooie Pour, Prithwish Tarafder, Anton Wiberg, Huanyu Li, Johan Moverare, Patrick Lambrix   +5 more
wiley   +1 more source

Creating Ti–Fe α/β Alloys by Diffusion‐Driven Solid‐State Processing

Advanced Engineering Materials, EarlyView.
This study proposes making alloys containing fast diffusing elements that are difficult to produce by ingot metallurgy, by diffusion‐driven solid‐state HIP processing of elemental powders and low‐temperature homogenisation. Here, novel Fe‐Ti α–β alloys are formed having fine α–β lamellae, a small β prior grain size without significant intermetallics ...
Jiaqi Xu, Xun Zhang, Jack M. Donoghue, Albert D. Smith, Rahul Unnikrishnan, Rhys Thomas, Vahid Nekouie, Jie Luo, Dongchen Hu, Michael Preuss, Philip J. Withers   +10 more
wiley   +1 more source

A Simplified Laminar Flow Model for the Pultrusion of Glass Fiber/Polyethylene Terephthalate Commingled Yarns

Advanced Engineering Materials, EarlyView.
A simplified thermoplastic pultrusion model is developed to predict thermal fields in glass fiber/polyethylene terephthalate (GF/PET) composites with reduced computational cost. By combining effective material homogenization, validation against literature data, and Gaussian‐process‐based optimization, the study reveals how heating limits, pulling speed,
Elder Soares, Nadège Bouchonneau, Christian Jochum, Donald Radford   +3 more
wiley   +1 more source

Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzoyl)oxy]biphenyl-4-carboxylate: a compound with bromine...oxygen contacts

Acta Crystallographica Section E: Crystallographic Communications
In the molecular title compound, C21H15BrO4, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°.
Hanumaiah Anilkumar, Selvaraj Selvanandan, Metikurke Amruthesh Omkariah, Mahadevaiah Harish Kumar, Hosapalya Thimmaiah Srinivasa, Bandrehalli Siddagangaiah Palakshamurthy   +5 more
doaj   +1 more source

Time‐Dependent Oxidation and Scale Evolution of a Wrought Co/Ni‐Based Superalloy

Advanced Engineering Materials, EarlyView.
This study shows how a new wrought Co/Ni‐based superalloy resists oxidation at 800 ∘$^\circ$C. The oxide scale changes from rough, fast‐growing spinel to a dense, protective chromia–alumina layer. Atom probe analysis reveals tiny refractory‐rich bubbles at the interface that mark the transition to long‐term, diffusion‐controlled protection ...
Cameron Crabb, Zachary T. Kloenne, Samuel R. Rogers, Chi Hang Dominik Kwok, Mark C. Hardy, Michele S. Conroy, David Dye   +6 more
wiley   +1 more source

Karl Popper and the Mechanisms of Hydrogen Embrittlement

Advanced Engineering Materials, EarlyView.
Representation of the beginning of loss of ductility rather than embrittlement. Small concentrations of hydrogen in a diffusible form within iron are well‐established to harm the mechanical integrity of steels. There are theories that attempt to explain the pernicious role of hydrogen.
H. K. D. H. Bhadeshia
wiley   +1 more source

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source