Results 91 to 100 of about 3,003 (256)

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations

Nature Communications
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meyer-Neldel law-both of which are simplified approximations.
Arnaud Allera, Thomas D. Swinburne, Alexandra M. Goryaeva, Baptiste Bienvenu, Fabienne Ribeiro, Michel Perez, Mihai-Cosmin Marinica, David Rodney   +7 more
doaj   +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

Asymmetry of the Relative Entropy in the Regularization of Empirical Risk Minimization

IEEE Transactions on Information Theory
The effect of relative entropy asymmetry is analyzed in the context of empirical risk minimization (ERM) with relative entropy regularization (ERM-RER). Two regularizations are considered: $(a)$ the relative entropy of the measure to be optimized with respect to a reference measure (Type-I ERM-RER); and $(b)$ the relative entropy of the reference ...
Daunas, F., Esnaola, I., Perlaza, S.M., Vincent Poor, H.   +3 more
openaire   +4 more sources

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

Thermodynamic Exercises for the Kinetically Controlled Hydrogenation of Carvone

Chemistry
Carvone belongs to the chemical family of terpenoids and is the main component of various plant oils. Carvone and its hydrogenated products are used in the flavouring and food industries.
Artemiy A. Samarov, Sergey V. Vostrikov, Aleksandr P. Glotov, Sergey P. Verevkin   +3 more
doaj   +1 more source

The Entropy of Empire

MONOGRAPH VI:  THE ENTROPY OF EMPIRE (Application of Resonance Catastrophe to Societal Collapse)    COGNITIVE CYCLIC COSMOLOGY: MONOGRAPH VI - THE ENTROPY OF EMPIRE   NOTE: This is Part VI of the Cognitive Cyclic Cosmology (Resonance) series.
openaire   +1 more source

Triple Junctions as Dislocation‐Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

Advanced Engineering Materials, EarlyView.
Grain boundary triple junctions are an essential ingredient of the microstructure of polycrystalline materials. In this study, a triple junction is observed using atomic‐resolution scanning transmission electron microscopy and characterized. Computer simulations reveal that the junction has a dislocation character that is determined by the joining ...
Tobias Brink, Saba Saood, Peter Schweizer, Jörg Neugebauer, Gerhard Dehm   +4 more
wiley   +1 more source

A new extension of the Gumbel distribution with biomedical data analysis

Journal of Radiation Research and Applied Sciences
In the field of biomedical research, data characteristics often exhibit significant variability, challenging the applicability of classical Gumbel distribution for biomedical data modeling.
Hanita Daud, Ahmad Abubakar Suleiman, Aliyu Ismail Ishaq, Najwan Alsadat, Mohammed Elgarhy, Abubakar Usman, Pitchaya Wiratchotisatian, Usman Abdullahi Ubale, Yu Liping   +8 more
doaj   +1 more source

Empirical Considerations of Entropy. III. A Structural Approach to the Entropies of Aqueous Organic Solutes and Complex Ions [PDF]

The Journal of Chemical Physics, 1953
A method for estimating the entropy of complex aqueous organic solutes and related species has been developed by a structural extension of a method of Powell and Latimer for simple solutes. The agreement between calculated and observed values is, in general, good, although systematic deviations begin to occur for very complicated and large solutes. The
openaire   +4 more sources