American Chemical Society
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Flow-Induced Autonomic Ordering of Hydrogen Molecules under a Non-Equilibrium Flow

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posted on 2022-04-15, 13:13 authored by Shutaro Yamaoka, I-Ya Chang, Kim Hyeon-Deuk
A non-equilibrium molecular flow through a carbon nanotube (CNT) serves as a key system for revealing molecular transport and establishing nanofluidics. It has been challenging to simulate a non-equilibrium flow of hydrogen molecules exhibiting strong nuclear quantumness. Taking advantage of the quantum molecular dynamics method that can calculate real-time trajectories of hydrogen molecules even under a non-equilibrium flow, we found that the non-equilibrium flow makes hydrogen molecules more condensed and accelerates their adsorption near a CNT surface, letting the molecules flow more smoothly by propagating velocity momenta more efficiently along the CNT axis and by suppressing transverse molecular dynamics on the CNT cross section. Such flow-induced autonomic ordering indicates the importance of monitoring and investigating dynamics and adsorption of hydrogen molecules under a non-equilibrium circumstance as well as in a quiet equilibrium state, opening a new strategy for efficient hydrogen liquefaction and storage.