Author

Yue-Qun Fu

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Aug 2026

Competing Dipole Ordering and Hydrogen-Bond Reorganization Regulate Hydrogen-Tetrahydrofuran Clathrate Growth at the Hydrate–Liquid Interface

Electric fields reorganize interfacial water and can therefore alter clathrate hydrate growth, but the molecular origin of the frequently nonmonotonic response remains unresolved. Here, molecular dynamics simulations are used to examine seeded hydrogen-tetrahydrofuran (H2-THF) structure-II hydrate growth in a gas–liq...

Ben-Can Zhang, Yong-Xiao Qu, Gao-Yang Luo et al. · Langmuir · 0 citations

Sep 2026

ResNet-assisted coarse-grained modeling of CH4-CO2 hydrates: Linking structural descriptors to interaction potentials.

Gas hydrates are promising for energy storage, gas separation, and carbon sequestration. However, atomistic simulations of hydrate systems are computationally expensive at large scales. In this work, a machine-learning-assisted coarse-grained (CG) force field is developed for CH4-CO2 hydrate systems based on the Stilli...

Gao-Yang Luo, Yong-Chao Hao, Yong-Xiao Qu et al. · Journal of Chemical Physics · 0 citations