Results 221 to 230 of about 1,349,139 (282)

Investigation of Thermo‐Chemical Processes in Commercial MgO‐C Refractory Bricks With and Without MgO‐C Recyclate at Elevated Temperatures

Advanced Engineering Materials, EarlyView.
This study investigates thermo‐chemical processes during high‐temperature testing of two commercial MgO‐C brick grades, one containing 47.5 wt.% MgO‐C recyclate. Using ETV, DTA/TG‐MS, XRD, and SEM/EDS/EBSD, mechanisms such as carbothermal reduction of magnesia, impurity incorporation into the secondary MgO surface layer, and calcium‐rich phase ...
Alexander Schramm, Jana Hubálková, Christian Schimpf, Thomas Schemmel, Christos G. Aneziris, Anja Weidner, Horst Biermann   +6 more
wiley   +1 more source

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications. [PDF]

J Phys Chem A
Sharma M, Franzke YJ, Holzer C, Pauly F, Sierka M.   +4 more
europepmc   +1 more source

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

Reactivity of Curcumin: Theoretical Insight from a Systematic Density Functional Theory-Based Review. [PDF]

Int J Mol Sci
Molski M.
europepmc   +1 more source

Al–Cu Composite Casting of Laser‐Deoxidized Copper: Bonding, Interfacial Chemistry, and Thermal Conductivity

Advanced Engineering Materials, EarlyView.
This study investigates laser‐based oxide removal of Cu inserts in oxygen‐free conditions and examines long‐term oxidation kinetics and surface chemistry under different atmospheres via X‐ray photoelectron spectroscopy. Al–Cu compound casting with differently oxidized surfaces is performed, and intermetallic phase formation, morphology, and thermal ...
Timon Steinhoff, Finn‐Lennard Janthur, Sascha Zimmermann, Sarah Seffer, Jörg Hermsdorf, René Gustus, Ludger Overmeyer, Wolfgang Maus‐Friedrichs, Hans Jürgen Maier, Christian Klose   +9 more
wiley   +1 more source

Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach. [PDF]

Materials (Basel)
Wojciechowski P, Bobyk A, Krawiec M.
europepmc   +1 more source

Interaction of MgO Recyclate‐Based Cermet Anode With KF‐AlF3‐Al2O3 at 800°C During Laboratory Scale Aluminum Molten Salt Electrolysis

Advanced Engineering Materials, EarlyView.
A carbon‐free, as‐sintered MgO–steel cermet anode, fabricated via cold isostatic pressing using MgO–C refractory recyclate, was evaluated under laboratory‐scale K‐cryolite electrolysis at 800°C. Operation at this reduced temperature, combined with the electrolyte's limited electrical conductivity, led to an increase in cell voltage.
Farhan Hossain, Alexander Adamczyk, Felipe Alejandro Garcia Paz, Serhii Yaroshevskyi, Felix Drechsler, Daniel Vogt, Christos G. Aneziris, Alexandros Charitos   +7 more
wiley   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +1 more source

Toward Low‐Consumable Anodes: Process Simulation and Prospective Life Cycle Assessment of NiFe2O4‐NiO‐Ni‐Cu vs. Prebaked Anodes for Aluminum Production with use of Molten Salt Electrolysis

Advanced Engineering Materials, EarlyView.
Low‐consumable nickel ferrite‐based anodes for the Hall–Héroult process are compared with conventional prebaked carbon anodes using thermodynamic simulation and prospective life cycle assessment under contrasting future electricity system pathways from 2025 to 2050.
Felipe Alejandro Garcia Paz, Ulziikhuu Otgonbayar, Alexander Adamczyk, Farhan Hossain, Daniel Vogt, Johan Berg Pettersen, Alexandros Charitos   +6 more
wiley   +1 more source

Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See. [PDF]

J Am Chem Soc
Khabibrakhmanov A, Gori M, Müller C, Tkatchenko A.   +3 more
europepmc   +1 more source