We present here a structural and vibrational analysis of melted methylammonium nitrate, the simplest compound of the family of alkylammonium nitrates. The static and dynamical features calculated were endorsed by comparing the experimental X-ray data with the theoretical ones. A reliable description cannot be obtained with classical molecular dynamics owing to polarization effects. Contrariwise, the structure factor and the vibrational frequencies obtained from ab initio molecular dynamics trajectories are in very good agreement with the experiment. A careful analysis has provided additional information on the complex hydrogen bonding network that exists in this liquid. (C) 2017 Elsevier B.V. All rights reserved.

Gontrani, L., Caminiti, R., Salma, U., Campetella, M. (2017). A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate. CHEMICAL PHYSICS LETTERS, 684, 304-309 [10.1016/j.cplett.2017.07.017].

A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate

Gontrani, L.
;
2017-01-01

Abstract

We present here a structural and vibrational analysis of melted methylammonium nitrate, the simplest compound of the family of alkylammonium nitrates. The static and dynamical features calculated were endorsed by comparing the experimental X-ray data with the theoretical ones. A reliable description cannot be obtained with classical molecular dynamics owing to polarization effects. Contrariwise, the structure factor and the vibrational frequencies obtained from ab initio molecular dynamics trajectories are in very good agreement with the experiment. A careful analysis has provided additional information on the complex hydrogen bonding network that exists in this liquid. (C) 2017 Elsevier B.V. All rights reserved.
2017
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
X-ray
Nitrate
Methylammonium
Melted
AIMD
Gontrani, L., Caminiti, R., Salma, U., Campetella, M. (2017). A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate. CHEMICAL PHYSICS LETTERS, 684, 304-309 [10.1016/j.cplett.2017.07.017].
Gontrani, L; Caminiti, R; Salma, U; Campetella, M
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294728
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