One-dimensionally confined ammonia molecules: A theoretical study

Maksym Druchok; Volodymyr Krasnov; Taras Krokhmalskii; Oleg Derzhko

doi:10.1016/j.molliq.2023.122633

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arXiv · 2307.06186

One-dimensionally confined ammonia molecules: A theoretical study

Maksym Druchok·Volodymyr Krasnov·Taras Krokhmalskii·Oleg Derzhko

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Abstract

We examine a single-file chain of ammonia molecules in a carbon nanotube. To this end, we use i) molecular dynamics simulations (combined with the charges for ammonia nitrogen and hydrogen obtained from quantum chemistry) and ii) lattice-model calculations [M.~Druchok {\it et al.}, J. Chem. Phys. {\bf 158}, 104304 (2023)]. Our findings demonstrate the occurrence of the orientational quasiorder of the ammonia dipoles, which become parallel to the tube axis, at intermediate temperatures below $100$~K.

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Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii, Oleg Derzhko. 2023-07-12. One-dimensionally confined ammonia molecules: A theoretical study. https://doi.org/10.1016/j.molliq.2023.122633

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