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

Title: Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid

Abstract

Combining simulation and model theories, this paper analyses the impact of pair dynamics on the intermolecular nuclear Overhauser effect (NOE) in liquids. For the first time, we give a distance resolved NOE. When applied to the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate the NOE turns out to be of long-range nature. This behaviour translates to the experimentally measured cross- and longitudinal relaxation rates. We were able to calculate the heteronuclear NOE from simulation data, despite the high computational effort. Model theories are computationally less demanding and cover the complete frequency range of the respective spectral density function, they are usually based on a very simple pair distribution function and the solution of the diffusion equation. In order to model the simulated data sufficiently, these simplifications in structure and dynamics have to be generalised considerably.

Authors:
; ; ;  [1];  [2]
  1. Department of Computational Biological Chemistry, University of Vienna, Waehringer Strasse 17, A-1090 Wien (Austria)
  2. Physical Chemistry II, Ruhr-University of Bochum, D-44780 Bochum (Germany)
Publication Date:
OSTI Identifier:
22252885
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIFFUSION EQUATIONS; DISTRIBUTION FUNCTIONS; FLUOROBORATES; FREQUENCY RANGE; LIQUIDS; OVERHAUSER EFFECT; RELAXATION; SIMULATION; SPECTRAL DENSITY

Citation Formats

Gabl, Sonja, Schröder, Christian, Braun, Daniel, Steinhauser, Othmar, and Weingärtner, Hermann. Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid. United States: N. p., 2014. Web. doi:10.1063/1.4874155.
Gabl, Sonja, Schröder, Christian, Braun, Daniel, Steinhauser, Othmar, & Weingärtner, Hermann. Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid. United States. https://doi.org/10.1063/1.4874155
Gabl, Sonja, Schröder, Christian, Braun, Daniel, Steinhauser, Othmar, and Weingärtner, Hermann. 2014. "Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid". United States. https://doi.org/10.1063/1.4874155.
@article{osti_22252885,
title = {Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid},
author = {Gabl, Sonja and Schröder, Christian and Braun, Daniel and Steinhauser, Othmar and Weingärtner, Hermann},
abstractNote = {Combining simulation and model theories, this paper analyses the impact of pair dynamics on the intermolecular nuclear Overhauser effect (NOE) in liquids. For the first time, we give a distance resolved NOE. When applied to the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate the NOE turns out to be of long-range nature. This behaviour translates to the experimentally measured cross- and longitudinal relaxation rates. We were able to calculate the heteronuclear NOE from simulation data, despite the high computational effort. Model theories are computationally less demanding and cover the complete frequency range of the respective spectral density function, they are usually based on a very simple pair distribution function and the solution of the diffusion equation. In order to model the simulated data sufficiently, these simplifications in structure and dynamics have to be generalised considerably.},
doi = {10.1063/1.4874155},
url = {https://www.osti.gov/biblio/22252885}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 140,
place = {United States},
year = {Wed May 14 00:00:00 EDT 2014},
month = {Wed May 14 00:00:00 EDT 2014}
}