This study reports the performance of classical molecular dynamics (MD) in predicting the X-ray diffraction patterns of butylammoniumnitrate (BAN) and two derivatives, 4-hydroxybutan-1-ammonium nitrate (4-HOBAN) and 4-methoxybutan-1-ammonium nitrate (4-MeOBAN). The structure functions and radial distribution functions obtained from energy-dispersive X-ray diffraction spectra, recorded newly for BAN and for the first time for 4-MeOBAN and 4-HOBAN, are compared with the corresponding quantities calculated from MD trajectories, to access information on the morphology of these liquids. The different behavior of two force fields, a polarizable multipole force field and a fixed-charge one supplemented by an explicit three-body term, is shown. The three-body force field proves to be superior in reproducing the intermediate q range, for which the polarizable force field gives the wrong peak position and intensities. In addition, both models can correctly account for the presence or absence of a low q peak in the scattering patterns.
Two different models to predict Ionic-liquid diffraction patterns. Fixed-charge versus polarizable potentials / Campetella, Marco; Gontrani, Lorenzo; Leonelli, Francesca; Bencivenni, Luigi; Caminiti, Ruggero. - In: CHEMPHYSCHEM. - ISSN 1439-7641. - STAMPA. - 16:1(2015), pp. 197-203. [10.1002/cphc.201402577]
Two different models to predict Ionic-liquid diffraction patterns. Fixed-charge versus polarizable potentials
Campetella, Marco;Gontrani, Lorenzo
;Leonelli, Francesca;Bencivenni, Luigi;Caminiti, Ruggero
2015
Abstract
This study reports the performance of classical molecular dynamics (MD) in predicting the X-ray diffraction patterns of butylammoniumnitrate (BAN) and two derivatives, 4-hydroxybutan-1-ammonium nitrate (4-HOBAN) and 4-methoxybutan-1-ammonium nitrate (4-MeOBAN). The structure functions and radial distribution functions obtained from energy-dispersive X-ray diffraction spectra, recorded newly for BAN and for the first time for 4-MeOBAN and 4-HOBAN, are compared with the corresponding quantities calculated from MD trajectories, to access information on the morphology of these liquids. The different behavior of two force fields, a polarizable multipole force field and a fixed-charge one supplemented by an explicit three-body term, is shown. The three-body force field proves to be superior in reproducing the intermediate q range, for which the polarizable force field gives the wrong peak position and intensities. In addition, both models can correctly account for the presence or absence of a low q peak in the scattering patterns.File | Dimensione | Formato | |
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