Results 161 to 170 of about 12,111,779 (277)

Free Charge Generation in Organic Photoconversion Devices–the Impact of Electrostatic Potentials

Advanced Energy Materials, EarlyView.
Free charge generation in organic photovoltaic and photodetector devices typically requires an external driving force to separate bound excitons formed upon photoexcitation. This review details how electrostatic potentials, arising from molecular charge distributions in organic semiconductors, can impact interfacial energetic landscapes and promote ...
Emily J. Yang, Song Yi Park, Vick Y. Qiu, Ji‐Seon Kim   +3 more
wiley   +1 more source

Insights into the Degradation Mechanism of Aqueous LiMn2O4–Cathode Interfaces by Computational Vibrational Spectroscopy

Angewandte Chemie, EarlyView.
LiMn2O4${\rm LiMn}_2{\rm O}_4$ is of high interest for sustainable energy storage and conversion. Its mixed‐valence Mn3+${\rm Mn}^{3+}$/Mn4+${\text{Mn}}^{4+}$ structure drives site‐specific behavior at aqueous interfaces, featuring proton‐generating Mn4+${\text{Mn}}^{4+}$ centers and electron‐rich Mn3+${\rm Mn}^{3+}$ sites that render the surrounding ...
K. Nikolas Lausch, Redouan El Haouari, Philipp Schienbein, Jörg Behler   +3 more
wiley   +2 more sources

Study on CO₂/CH₄ displacement process in shale microscale models with adsorption/desorption behavior by lattice Boltzmann method. [PDF]

Sci Rep
Zhang Y, Xu Y, Chen X, Pi Z, Xie Q, Liao K.   +5 more
europepmc   +1 more source

Using MIS Thermally Stimulated Currents for Degradation Dependent Energetic Landscape Evaluation in Triple Cation Mixed Halide Perovskites

Advanced Energy Materials, EarlyView.
A state‐of‐the‐art triple cation mixed halide perovskite is characterized using thermally stimulated currents in a MIS device architecture. This enables the separate detection of densities of electron and hole states and their activation energies on the same device, unveiling defect state evolution under the degrading influence of ambient conditions ...
L. Leander Schaberg, Young Un Jin, Witchaya Arpavate, Yueming Wang, Roland Schmechel, Thomas Kirchartz, Doru C. Lupascu, Niels Benson   +7 more
wiley   +1 more source

A novel comprehensible non-intrusive sensitivity-driven additive Aerodynamic Shape Optimization (AASO) and its implementation using the Lattice Boltzmann Method (AASO-LBM). [PDF]

Sci Rep
Granados-Ortiz FJ.
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Numerical Simulation in Microvessels for the Design of Drug Carriers with the Immersed Boundary-Lattice Boltzmann Method. [PDF]

Micromachines (Basel)
Hou Y, Hu M, Sun D, Sun Y.
europepmc   +1 more source

Physics‐Guided Modeling of Temperature‐Dependent Electrical Conductivity of Functional Oxides

Advanced Intelligent Discovery, EarlyView.
This complete workflow presents an automated, data‐driven screening of functional oxides based on their predicted electrical conductivity. A curated dataset is fed into TriCondNet, a charge‐transport, physics‐guided neural network that classifies an input composition's conduction mechanism and then simulates its conductivity–temperature profile.
Elias Assaad, Jae Evans, Troy D. Manning, Matthew J. Rosseinsky, Kerys Trathen, Bei Peng, Matthew S. Dyer   +6 more
wiley   +1 more source

Retraction Note: Comprehensive investigations of mixed convection of Fe-ethylene-glycol nanofluid inside an enclosure with different obstacles using lattice Boltzmann method. [PDF]

Sci Rep
Fu C, Rahmani A, Suksatan W, Alizadeh SM, Zarringhalam M, Chupradit S, Toghraie D.   +6 more
europepmc   +1 more source

Benchmark cases for a multi-component Lattice-Boltzmann method in hydrostatic conditions. [PDF]

MethodsX, 2020
Montellà EP, Chareyre B, Salager S, Gens A.   +3 more
europepmc   +1 more source