One-dimensionally confined ammonia molecules: A theoretical study

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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 by M. Druchok et al. (2023) [7]. 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.