Results 91 to 100 of about 27,988 (262)

Measuring Local Exothermic Effects During the Oxidative Coupling of Methane Using Operando Luminescence Thermometry

Angewandte Chemie, EarlyView.
Operando luminescence thermometry shows that the local catalyst temperature can exceed the set oven temperature by almost 250°C during the exothermic oxidative coupling of methane process. We demonstrate how the reactor dimensions, catalyst grain size, and reactant feed mixture affect the local temperature.
Daniël W. Groefsema, Freddy T. Rabouw, D. Michiel Boele, A.N. René Bos, Alexander P. van Bavel, Bert M. Weckhuysen   +5 more
wiley   +2 more sources

Research on adiabatic shear failure character of pure copper and aluminum bronze based on empirical electron theory

AIP Advances, 2017
The valence electron structure (VES) parameters affecting adiabatic shearing failure under high speed impact load using split Hopkinson pressure bar (SHPB) were studied by empirical electron theory (EET) of solids and molecules.
Jin-quan Li, Bi-cong Xu, Yan-hui Zhang, Shu-tao Huang, Xia- Zhao   +4 more
doaj   +1 more source

Optimal Bandwidth in Semiconducting Polymer Chains

Advanced Electronic Materials, EarlyView.
Polymeric semiconductors have achieved improved mobility over the years while decreasing their bandwidth, a trend that clearly cannot continue indefinitely. This paper establishes the minimum bandwidth beyond which further band narrowing has a detrimental effect.
Suryoday Prodhan, Alessandro Troisi
wiley   +1 more source

Selenophene π‐Core Fusion for Simultaneous Fast Reverse Intersystem Crossing and Narrowband Long‐Wavelength TADF

Angewandte Chemie, EarlyView.
Dibenzo[b,d]selenophene (DBSe) π‐core fusion enables rapid triplet–singlet interconversion while preserving the narrowband emission features of multi‐resonance thermally activated delayed fluorescence (MR‐TADF) luminogens. Combined with peripheral donor engineering, this strategy enables systematic emission tuning from green to red, leading to highly ...
Jingpeng Zhang, Jun Hyeon Lee, Guanting Liu, Tatsuya Mori, Takuma Yasuda   +4 more
wiley   +2 more sources

Stability of Adiabatic Processes and Evolution of Pickup Ion Dimensionality

The Astrophysical Journal
In adiabatic processes, such as in many space plasmas, particles flow with no heat entering or exiting their system, while, more generally, the difference between polytropic and adiabatic indices provides a measure of any heating.
G. Livadiotis, D. J. McComas
doaj   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Mapping Proton‐Coupled Electron Transfer With Real Space Coordinates

Angewandte Chemie, EarlyView.
We explore how proton‐coupled electron transfer (PCET) proceeds on a potential energy surface defined by two coordinates for proton and electron transfer that are obtained from quantum chemical calculations. The two‐dimensional maps for PCET show distinct characteristics for concerted proton–electron transfer and hydrogen atom transfer.
Adam Šrut, Martin Diefenbach, Marvin L. Kronenberger, Benjamin J. Lear, Vera Krewald   +4 more
wiley   +2 more sources

Electrochemical and Thermal Interplay in Blended Cathodes for All Solid‐State Batteries

Advanced Energy Materials, EarlyView.
This work analyzes blended LFP‐NMC cathodes for all solid state batteries, revealing their balanced rate performance and enhanced thermal properties. Operando X‐ray diffraction studies uncovered lithiation gradients and asymmetric charging effects due to kinetic limitations.
Simon Si Ming Ji, Zhuo Li, Abhinand Ayyaswamy, Sascha Kremer, Shintaro Inaba, Ana G. Claus, Dayoung Jun, Se Hwan Park, Moonseong Kim, Bairav S. Vishnugopi, Hui Zhong, Sanjit Ghose, Michael Drakopoulos, Nghia T. Vo, Zhong Zhong, Jürgen Janek, Partha P. Mukherjee, Kelsey B. Hatzell   +17 more
wiley   +1 more source

Record Dissymmetry in Vibrational Optical Activity: Combining Vibronic Coupling and Aggregation in Cobalt(II) Camphorate Complexes

Angewandte Chemie, EarlyView.
The cobalt(II) bis(trifluoroacetylcamphorate) scaffold exhibits versatile coordination chemistry with solvent‐driven ligand exchange and geometrical rearrangements, associated with unique chiroptical properties. Microcrystalline suspension of [Co(tfc)2(CH3CN)2] revealed the largest VCD dissymmetry factor ever reported (g ≈ 0.2 at 1600 cm−1), arising ...
Gianmarco Papi, Massimo Guelfi, Stefano Zacchini, Fabio Marchetti, Gennaro Pescitelli   +4 more
wiley   +2 more sources

Digital adiabatic evolution is universally accurate

Nature Communications
Adiabatic evolution is a central paradigm in quantum physics. Digital simulations of adiabatic processes are generally regarded as resource-intensive, not only because of the long evolution time required, but also because algorithmic errors typically ...
Yangyu Lu, Yifei Huang, Dong An, Qi Zhao, Dingshun Lv, Xiao Yuan   +5 more
doaj   +1 more source