Results 81 to 90 of about 207,343 (281)

Parametrization of a reactive force field for aluminum hydride [PDF]

, 2009
A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF_(AlH_3) is used to study the dynamics governing hydrogen desorption in AlH_3.
Goddard, William A., III, Kramer, Gert Jan, Ojwang, J. G. O., van Duin, Adri C. T., van Santen, Rutger A.   +4 more
core  

Molecular Dynamics Studies of Shape Memory Polymers: From Bead–Spring Models to Atomistic Simulations

Advanced Engineering Materials, EarlyView.
Coarse‐grained (left) and atomistic (right) models of the shape memory polymer ESTANE ETE 75DT3 are shown schematically. The two representations bridge molecular detail and mesoscopic description. Both models capture shape memory behavior, linking segmental mobility and conformational relaxation of anisotropic chains to macroscopic recovery, and ...
Fathollah Varnik
wiley   +1 more source

Carbon fiber confined mixed Ni‐based crystal phases with interfacial charge redistribution induced by high bond polarity for electrochemical urea‐assisted hydrogen generation

Carbon Energy
Interfacial electronic structure modulation of nickel‐based electrocatalysts is significant in boosting energy‐conversion‐relevant urea oxidation reaction (UOR). Herein, porous carbon nanofibers confined mixed Ni‐based crystal phases of Ni2P and NiF2 are
Chun Yin, Jiaxin Li, Shuli Wang, Huan Wen, Fulin Yang, Ligang Feng   +5 more
doaj   +1 more source

Formation and Reversible Cleavage of an Unusual Trisulfide-Bridged Binuclear Pyridine Diimine Iridium Complex

Inorganics
Iridium pyridine diimine (PDI) complexes provide a versatile platform for highly reactive Ir–nitrido species with pronounced multiple-bond character, capable of activating H–H, C–H, Si–H, and even C–C bonds.
Max Völker, Thomas Marx, Peter Burger
doaj   +1 more source

Potential Energy Surface for H_2 Dissociation over Pd(100)

, 1995
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a
A. Gross, A. Gross, A. Gross, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. I. Lundqvist, Ch. Resch, E. Zaremba, G. Comsa, G. R. Darling, G. R. Darling, J. A. White, J. A. White, J. Harris, J. Harris, J. P. Perdew, J.-Y. Saillard, K. D. Rendulic, K. D. Rendulic, L. Fan, L. Schröter, L. Schröter, L. Schröter, L. Schröter, L. Schröter, M. H. Cohen, M. Scheffler, P. Alnot, P. J. Feibelman, R. Hoffmann, R. J. Behm, S. Wilke, S. Wilke, S. Wilke, St. J. Dixon-Warren   +37 more
core   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Quasi-one-dimensional enaminone-linked covalent organic frameworks for efficient CO₂ photoreduction

Nature Communications
Quasi-one-dimensional covalent organic frameworks have emerged as promising platforms for photochemical energy conversion due to their low density of basal sites, abundant edge sites, and dual-chain-like structure.
Junxian Bai, Yuxin Hu, Fangyuan Si, Yan Li, Guijie Liang, Tingting Hou, Yingwei Li   +6 more
doaj   +1 more source

Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

, 1998
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account.
A Gross, Burke, C.-M Wei, Comsa, Darling, Gross, Gross, Gross, Gross, Hammer, Karikorpi, Kay, M Scheffler, Perdew, Polanyi, Rendulic, Wei, Wilke, Wilke, Wilke   +19 more
core   +1 more source

Composites of Shellac and Silver Nanowires as Flexible, Biobased, and Corrosion‐Resistant Transparent Conductive Electrodes

Advanced Functional Materials, EarlyView.
Shellac, a centuries‐old natural resin, is reimagined as a green material for flexible electronics. When combined with silver nanowires, shellac films deliver transparency, conductivity, and stability against humidity. These results position shellac as a sustainable alternative to synthetic polymers for transparent conductors in next‐generation ...
Rahaf Nafez Hussein, Tiago Carneiro Gomes, Eliza Ng, Simon Rondeau‐Gagné, Tricia Breen Carmichael   +4 more
wiley   +1 more source

Biomimetic and Compressible Wood Phase Change Gel With Hierarchically Aligned Lamellar Structure for Controlled Thermal Management

Carbon Energy
The recovery and utilization of ubiquitous low‐grade heat are crucial for mitigating the fossil energy crisis. However, uncontrolled spontaneous heat dissipation limits its practical application.
Jiazuo Zhou, Yifan Liu, Xinbei Jia, Yudong Li, Xiaohan Sun, Xinyao Ji, Yuan Yu, Taikun Yao, Zhuoer Li, Jian Li, Haiyue Yang, Yao Xiao, Wentao Gan, Chengyu Wang   +13 more
doaj   +1 more source