skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations

Authors:
; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1413841
Grant/Contract Number:
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
International Journal of Pharmaceutics
Additional Journal Information:
Journal Volume: 524; Journal Issue: 1-2; Related Information: CHORUS Timestamp: 2017-12-18 18:03:23; Journal ID: ISSN 0378-5173
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Martins, Murillo L., Eckert, Juergen, Jacobsen, Henrik, dos Santos, Éverton C., Ignazzi, Rosanna, de Araujo, Daniele Ribeiro, Bellissent-Funel, Marie-Claire, Natali, Francesca, Koza, Michael Marek, Matic, Aleksander, de Paula, Eneida, and Bordallo, Heloisa N.. Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations. Netherlands: N. p., 2017. Web. doi:10.1016/j.ijpharm.2017.03.051.
Martins, Murillo L., Eckert, Juergen, Jacobsen, Henrik, dos Santos, Éverton C., Ignazzi, Rosanna, de Araujo, Daniele Ribeiro, Bellissent-Funel, Marie-Claire, Natali, Francesca, Koza, Michael Marek, Matic, Aleksander, de Paula, Eneida, & Bordallo, Heloisa N.. Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations. Netherlands. doi:10.1016/j.ijpharm.2017.03.051.
Martins, Murillo L., Eckert, Juergen, Jacobsen, Henrik, dos Santos, Éverton C., Ignazzi, Rosanna, de Araujo, Daniele Ribeiro, Bellissent-Funel, Marie-Claire, Natali, Francesca, Koza, Michael Marek, Matic, Aleksander, de Paula, Eneida, and Bordallo, Heloisa N.. 2017. "Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations". Netherlands. doi:10.1016/j.ijpharm.2017.03.051.
@article{osti_1413841,
title = {Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations},
author = {Martins, Murillo L. and Eckert, Juergen and Jacobsen, Henrik and dos Santos, Éverton C. and Ignazzi, Rosanna and de Araujo, Daniele Ribeiro and Bellissent-Funel, Marie-Claire and Natali, Francesca and Koza, Michael Marek and Matic, Aleksander and de Paula, Eneida and Bordallo, Heloisa N.},
abstractNote = {},
doi = {10.1016/j.ijpharm.2017.03.051},
journal = {International Journal of Pharmaceutics},
number = 1-2,
volume = 524,
place = {Netherlands},
year = 2017,
month = 5
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 12, 2018
Publisher's Accepted Manuscript

Save / Share:
  • We present a concept and ray-tracing simulation results of a mechanical device that will enable inelastic neutron scattering measurements where the data at energy transfers from a few eV to several hundred meV can be collected in a single, gapless spectrum. Besides covering 5 orders of magnitude on the energy (time) scale, the device provides data over 2 orders of magnitude on the scattering momentum (length) scale in a single measurement. Such capabilities are geared primarily toward soft and biological matter, where the broad dynamical features of relaxation origin largely overlap with vibration features, thus necessitating gapless spectral coverage overmore » several orders of magnitude in time and space. Furthermore, neutron scattering experiments with such a device are performed with a fixed neutron final energy, which enables measurements, with neutron energy loss in the sample, at arbitrarily low temperatures over the same broad spectral range. Lastly, this capability is also invaluable in biological and soft matter research, as the variable temperature dependence of different relaxation components allows their separation in the scattering spectra as a function of temperature.« less
  • In this work we present an investigation on the composition dependence of the local structure in Se{sub x}Te{sub 1-x} crystalline alloys analyzing their experimental energy-loss spectra with the aid of a real-space multiple-scattering modeling approach and first-principles molecular dynamics. The concourse of this latter technique is essential for a proper modeling of the alloy spectra. From our results, it can be inferred that Se{sub x}Te{sub 1-x} alloys exhibit a high degree of substitutional disorder ruling out the existence of fully ordered alternating copolymer chains of Se and Te atoms.
  • The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV)more » correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.« less
  • We investigated the structure-dependent vibrational properties of different Mg(BH 4) 2 polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH 4 - anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4 - librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features inmore » the high-energy region (120–200 meV) correspond to the BH 4 - symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH 4 - anions within various structures. An example of the possible identification of products after the hydrogenation of MgB 2, using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.« less