Results 71 to 80 of about 1,439 (210)

Unveiling the Role of Curvature in Carbon for Improved Energy Release of Ammonium Perchlorate

Advanced Materials, EarlyView.
High‐curvature carbon materials identified via machine learning and simulation can enhance the heat release and combustion performance of ammonium perchlorate. ABSTRACT The catalytic role of carbon curvature in the thermal decomposition of ammonium perchlorate (AP) remains largely unexplored. To address this gap, this study employs machine learning and
Dan Liu, Keliang Song, Haorui Zhang, Zhipeng Liu, Guansong He, Junru Wang, Wenming Yang, Xu Zhao, Zhijian Yang   +8 more
wiley   +1 more source

Ab-initio thermodynamics of defect phases

Beim Umgang mit den Herausforderungen des Klimawandels ist die Entwicklung nachhaltiger Materialien mit bestimmten mikrostrukturellen Merkmalen entscheidend. Dabei hat das Konzept der Defektphasendiagramme zu einem Paradigmenwechsel für ein wissensbasiertes Materialdesign geführt.
openaire   +2 more sources

Ab Initio Study of the β-Fe2O3 Phase

Molecules
We present first-principles results on the electronic and magnetic properties of the cubic bulk β-phase of Fe2O3. Given that all Fe–Fe magnetic couplings are expected to be antiferromagnetic within this high-symmetry crystal structure, the system may exhibit some signature of magnetic frustration, making it challenging to identify its magnetic ground ...
Priyanka Mishra, Carmine Autieri
openaire   +4 more sources

Structural Phase Trasformations via Ab-Initio Molecular Dynamics

, 1993
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and thus the general usefulness of numeric simulations in this very relevant field.
Focher, P., Chiarotti, G. L., Bernasconi, M., Tosatti, E., Parrinello, M.   +4 more
openaire   +2 more sources

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Crystal Engineering of Reticular Materials for Gas‐ and Liquid‐Phase Hydrocarbon Separation

Advanced Materials, EarlyView.
Crystal engineering enables systematic study of structure/function relationships as exemplified by pore engineering of reticular sorbents, including porous coordination networks and covalent organic frameworks. This review assesses such studies applied across the full scope of industrially relevant hydrocarbon separations to provide insight into how ...
Xia Li, Soumya Mukherjee, Michael J. Zaworotko   +2 more
wiley   +1 more source

Practical phase-space electronic Hamiltonians for ab initio dynamics

The Journal of Chemical Physics
Modern electronic structure theory is built around the Born–Oppenheimer approximation and the construction of an electronic Hamiltonian Ĥel(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article, using the well-known theory of electron translation (Γ′) and rotational (Γ″) factors to couple electronic transitions to
Zhen Tao, Tian Qiu, Mansi Bhati, Xuezhi Bian, Titouan Duston, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik   +7 more
openaire   +3 more sources

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Engineering Unequal Antipolar Displacement in Ferromagnetic Layered Oxide Heterostructures

Advanced Materials, EarlyView.
Atomically precise superlattices of the double perovskites La2NiMnO6 and Sm2NiMnO6 are grown to engineer an unequal antipolar displacement of the La and Sm ions. These structural motifs are confirmed by the scanning transmission electron microscopy and first‐principles calculations.
Jonathan Spring, Natalya S. Fedorova, Alexander Vogel, Javier Herrero‐Martín, Evgenios Stylianidis, Pavlo Zubko, Jorge Íñiguez‐González, Marta D. Rossell, Marta Gibert   +8 more
wiley   +1 more source