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Yue Li

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Aug 2026

Microscopic origin of pressure-dependent diffusion in supercritical carbon dioxide from ab initio molecular dynamics.

The pressure-dependent structural and diffusion properties of supercritical carbon dioxide (scCO2) were systematically investigated using ab initio molecular dynamics simulations. The results reveal two distinct molecular populations in scCO2: mobile isolated species and relatively rigid clustered counterparts. At low...

Yue Li, Jia-Rui Zhang, Xu Liu et al. · 0 citations

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