Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure …
An important yet challenging aspect of atomistic materials modeling is reconciling
experimental and computational results. Conventional approaches involve generating …
experimental and computational results. Conventional approaches involve generating …
Ice-like structure of water confined in hydrophobic sub-nanometer spaces at room temperature
Y Sugiyama, R Futamura, T Iiyama - Chemistry Letters, 2022 - academic.oup.com
Abstract Properties of water confined in nanoporous carbon are significantly different from
those of bulk water. In this study, we investigate the micro-and mesoscopic structure of the …
those of bulk water. In this study, we investigate the micro-and mesoscopic structure of the …
Experiment-driven atomistic materials modeling: A case study combining XPS and ML potentials to infer the structure of oxygen-rich amorphous carbon
An important yet challenging aspect of atomistic materials modeling is reconciling
experimental and computational results. Conventional approaches involve generating …
experimental and computational results. Conventional approaches involve generating …
Formation of amorphous and quasi-two-dimensional microcrystalline structures of CO2 in activated carbon pores at low temperatures
ACC Bacilla, R Futamura, Y Sugiyama, T Ueda… - Carbon, 2022 - Elsevier
Carbon micropores are often used for CO 2 capture and storage (CCS) applications. In this
study, the intermolecular structure of CO 2 molecules adsorbed inside activated carbon with …
study, the intermolecular structure of CO 2 molecules adsorbed inside activated carbon with …