In this article we report the study of liquid pentylammonium nitrate with Wide Angle X-ray scattering and AIMD simulations. Static and dynamical features were characterized by comparing the experimental X-ray pattern with ab initio molecular dynamics simulation trajectories. From the analysis, we were able to focus our attention on the nature and time duration of the hydrogen bond network established between cation and anion.
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.
The aim of this work was to investigate the performances of a spinning disk reactor for the removal of nitrate from aqueous solutions, by using iron nanoparticles as reducing agent. The influence of three operating parameters, i.e. rotational velocity, feed injection point position and recirculation flow-rate was investigated through evaluating the nitrate reduction efficiency and kinetics. Increasing the rotational velocity led to a better nitrate reduction efficiency and faster kinetics.
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