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. © 2017 Elsevier B.V.

A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate / Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 684:(2017), pp. 304-309. [10.1016/j.cplett.2017.07.017]

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

GONTRANI, Lorenzo
;
CAMINITI, Ruggero;Salma, Umme;CAMPETELLA, MARCO
2017

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. © 2017 Elsevier B.V.
2017
AIMD; melted; methylammonium; nitrate; X-ray
01 Pubblicazione su rivista::01a Articolo in rivista
A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate / Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 684:(2017), pp. 304-309. [10.1016/j.cplett.2017.07.017]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1000174
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