Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.

@article{Campetella2016StructuralAV,
  title={Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics.},
  author={Marco Campetella and Daniele Bovi and Ruggero Caminiti and Leonardo Guidoni and Luigi Bencivenni and Lorenzo Gontrani},
  journal={The Journal of chemical physics},
  year={2016},
  volume={145 2},
  pages={
          024507
        }
}
In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated… 
9 Citations

Structure and dynamics of propylammonium nitrate-acetonitrile mixtures: An intricate multi-scale system probed with experimental and theoretical techniques.

TLDR
The study of structural and dynamical properties for a series of acetonitrile/propylammonium nitrate mixtures as a function of their composition shows an unusual increase in intensity in their X-ray diffraction patterns in the low-q regime, and their 1H-NMR diffusion-ordered NMR spectroscopy (DOSY) spectra display unusual diffusivities.

Coupled hydroxyl and ether functionalisation in EAN derivatives: the effect of hydrogen bond donor/acceptor groups on the structural heterogeneity studied with X-ray diffractions and fixed charge/polarizable simulations.

TLDR
The absence of peaks at low-q values in the experimental diffraction curve indicates that the added polar groups and the high conformational isomerism of the cations alter strongly the nanosegregation of the parent EAN liquid.

Effect of alkyl chain length in protic ionic liquids: an AIMD perspective

ABSTRACT In this study we have explored, by means of ab initio molecular dynamics, a subset of three different protic ionic liquids (ILs). We present both structural and dynamical information of the

Bio ionic liquids and water mixtures: a structural study

In this study we have explored, by means of ab initio molecular dynamics, a subset of three different water/cho+–phe− mixtures. We present both structural and dynamical information of these mixtures

References

SHOWING 1-10 OF 62 REFERENCES

Structure of the molten salt methyl ammonium nitrate explored by experiments and theory.

TLDR
An analysis of the structure of the monomethylammonium nitrate (MMAN) compound found that the spectrum of one of the solid phases is structurally very similar to that of the liquid.

Unravelling the structure of protic ionic liquids with theoretical and experimental methods: ethyl-, propyl- and butylammonium nitrate explored by Raman spectroscopy and DFT calculations.

TLDR
An analysis of gas-phase structures of small clusters of n-alkylammonium nitrates together with vibrational Raman spectroscopy of their respective liquid phases finds that the theoretical spectra are in excellent agreement with the measured ones and allow the interpretation and assignment of almost all the spectral features.

Infrared spectroscopy of the microhydrated nitrate ions NO(3)(-)(H2O)(1-6).

TLDR
The onset of extensive water-water hydrogen bonding is observed starting with four water molecules and persists in the larger clusters, indicating an ion with a highly symmetric solvation shell.

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: an x-ray and computational study of 2-methoxyethylammonium nitrate.

TLDR
It is shown that, while the short range structure is relatively unchanged in the models, the long range aggregation phenomena deemed responsible for the appearance of low Q peaks in the X-ray patterns strongly depend on the choice of the charge model.

Hydration dynamics of aqueous nitrate.

TLDR
Reorientation of the ion, which is associated with the hydrogen-bond breaking, was monitored by time-resolved UV-IR and UV-UV spectroscopy, revealing a 2-ps time constant, suggesting that NO3(-)(aq) has a labile hydration shell.

Symmetry breaking and hydration structure of carbonate and nitrate in aqueous solutions: a study by ab initio quantum mechanical charge field molecular dynamics.

TLDR
The out-of-plane (ν(2)) spectra obtained from the velocity autocorrelation functions (VACFs) and the torsion angle-time functions indicate that the symmetry of carbonate is reduced from D(3h) to a lower degree by breaking up the molecular plane, whereas the planarity of nitrate anion is retained.

An energy dispersive x-ray scattering and molecular dynamics study of liquid dimethyl carbonate.

TLDR
Molecular dynamics results show that the deviations from C(2v) cis-cis structure, predicted by ab initio calculations and observed by electron diffraction in the gas phase, are small.

Structural heterogeneity and unique distorted hydrogen bonding in primary ammonium nitrate ionic liquids studied by high-energy X-ray diffraction experiments and MD simulations.

TLDR
In conclusion, the interpretation of structural heterogeneity in PILs and also in APILs is proposed and the linear orientation is preferred for both the N···HO hydrogen bonding in a molecular complex and the NH···O one in an ion pair.

Raman spectroscopic study of temperature and pressure effects on the ionic liquid propylammonium nitrate.

TLDR
Spectral modifications of the Raman bands belonging to the anion and cation normal modes indicate structural changes occurring in both the polar and nonpolar nanoscale domains of [C3H7NH3][NO3].

Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations.

TLDR
The dynamics of the protic ionic liquid monomethylammonium nitrate is investigated by Car-Parrinello molecular dynamics simulations and indicates that at about 85% of the ion pairs are still connected after 14.5 ps.
...