We compute the temperature-dependent heat capacity and lattice thermal expansion of Mg2(dobpdc), with and without amine appendages and with and without CO2, quantitatively capturing measured …
Physical Review Journals
@article{PRXEnergy.2.023005, title = {Carbon Capture Phenomena in Metal-Organic Frameworks with Neural Network Potentials}, author = {Shaidu, Yusuf and Smith, Alex and Taw, Eric and Neaton, …
Unconventional mechanical and thermal behaviours of MOF CALF-20
In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite …
The universal model for metal–semiconductor tribovoltaic ...
3 days ago · Metal–semiconductor sliding tribovoltaic nanogenerators (MS-TVNGs) represent a promising energy harvesting technology that converts mechanical energy into direc
MIRFuse: an infrared and visible image fusion model based on ...
Mar 4, 2024 · In the domain of image fusion, integrating infrared and visible images provides a more complete scene description by merging the unique strengths of each modality.
Carbon Capture Phenomena in Metal-Organic Frameworks with ...
May 10, 2023 · Our potentials predict adsorption energy, mechanical properties, vibrational and thermal properties with and without C O 2, reaching ab initio accuracy at a fraction of the computational cost.
Learning Thermoelectric Transport from Crystal Structures via ...
3 days ago · To accelerate the high-throughput screening, artificial intelligence has emerged as a promising paradigm for exploring potential candidates [PRE, PRXEnergy.3.011002]. While machine …