Results 241 to 250 of about 393,647 (311)

A Thermodynamic 3D Model for the Simulation of Diffusion‐Controlled Alloying Processes in Heterogeneous Material Structures

Advanced Engineering Materials, EarlyView.
A numerical model resulting from irreversible thermodynamics for describing transport processes is introduced, focusing on thermodynamic activity gradients as the actual driving force for diffusion. Implemented in CUDA C++ and using CalPhaD methods for determining the necessary activity data, the model accurately simulates interdiffusion in aluminum ...
Ulrich Holländer, Leonhard Holländer, André Langohr, Hans Jürgen Maier   +3 more
wiley   +1 more source

Density-Functional Theory Shows 2<i>H</i>‑Tetraphenylporphyrin Prefers Physisorption over Chemical Bonding on Ag(111). [PDF]

ACS Omega
Naseri S, Johansson G, Abbas G, Sajjad M, Larsson JA.   +4 more
europepmc   +1 more source

A Numerical–Experimental Approach for Multi‐Matrix Fiber‐Reinforced Plastics Characterization Using Finite Element Model Updating

Advanced Engineering Materials, EarlyView.
A numerical–experimental framework is developed for characterizing multi‐matrix fiber‐reinforced polymers (MM‐FRPs) combining epoxy and polyurethane matrices. Harmonic bending tests are integrated with finite element model updating (FEMU) to simultaneously identify elastic and viscoelastic material parameters.
Rodrigo M. Dartora, Tales V. Lisbôa, Axel Spickenheuer, Rogério J. Marczak, Jakson M. Vassoler   +4 more
wiley   +1 more source

Magnetic Coupling in Non-Kekulé Diradical Hydrocarbons via Multiconfigurational Pair-Density Functional Theory. [PDF]

J Chem Theory Comput
Rodrigues GLS, Delcey MG, Solomon GC, Hedegård ED, Leitherer S.   +4 more
europepmc   +1 more source

Handbook of Establishing and Maintaining Oxygen‐Free Atmospheres

Advanced Engineering Materials, EarlyView.
This study presents a practical framework for creating oxygen‐free atmospheres at ambient pressure using silane‐doped inert gases. The results show that ultra‐low oxygen levels and strongly reduced water content can be achieved through controlled silane dosing, drying systems, and sensor monitoring.
Sascha Jan Zimmermann, René Gustus, Lienhard Wegewitz, Wolfgang Maus‐Friedrichs   +3 more
wiley   +1 more source

Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes. [PDF]

RSC Adv
Ishida S, Miyagawa K, Shoji M.
europepmc   +1 more source

Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones

Advanced Engineering Materials, EarlyView.
A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell, Martha Leach, Hongtao Song, Carolyn Seepersad   +3 more
wiley   +1 more source

Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory. [PDF]

J Phys Chem B
Thiele N, Teh TW, Bursik B, Granderath M, Bauer G, Dufour-Décieux V, Rehner P, Stierle R, Bardow A, Hansen N, Gross J.   +10 more
europepmc   +1 more source

Oxide‐Free Titanium Coatings by Wire Arc Spraying in a Silane‐Doped Inert Atmosphere

Advanced Engineering Materials, EarlyView.
A silane‐doped argon atmosphere enables the production of oxide‐free titanium coatings via twin‐wire arc spraying at ambient pressure. This innovative approach eliminates residual oxygen, creating process conditions that prevent oxidation and nitride formation.
Manuel Rodriguez Diaz, Maik Szafarska, René Gustus, Kai Möhwald, Hans Jürgen Maier   +4 more
wiley   +1 more source

Desalination of seawater via the freeze-thaw method based on density functional theory. [PDF]

Sci Rep
Zhao T, Li C, Han A, Yuan B, Wang X, Meng X.   +5 more
europepmc   +1 more source