One-dimensionally confined ammonia molecules: A theoretical study
arXiv:2307.06186 · doi:10.1016/j.molliq.2023.122633
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 ~K.
12 pages, 12 figures, 4 tables. arXiv admin note: substantial text overlap with arXiv:2302.09362