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The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Mmolecular Dynamics Simulations.
MedLine Citation:
PMID:  23051102     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
In this study, we discuss the performance of classical molecular dynamics in predicting the experimental X-ray diffraction patterns of liquid ethylammonium nitrate (one of the simplest protic room-temperature ionic liquid showing amphiphilic behavior) and of its hydroxy derivative (2-Ethanolammonium nitrate, 2-HOEAN). Newly recorded Energy-Dispersive X-Ray Diffraction structure factors are compared with the corresponding quantities extracted from Molecular Dynamics simulations. Other useful theoretical and experimental indicators are used as a probe of the local structure of the title ionic liquids. We shall show that the use of a general purpose, two-body terms only, force field, such as OPLS/AA is able to describe most of the structural experimental data. However, we shall also point out that an improved description of some key structural features observed in the X-Ray radial distribution function, can be obtained very easily by adding a general 3-body potential energy term instead of changing the two body potential parameters, in order to optimize the agreement with experimental data. This 3-body term turns out to be naturally able to describe the complex polarization effects due to hydrogen bonding without requiring a quanto-mechanical treatment or a polarizable force field. In addition the present model turns out to be able to account for the presence of a low-Q peak in the scattering patterns of EAN, which has been commonly interpreted as a manifestation of the amphiphilic nature of this compound.
Authors:
Lorenzo Gontrani; Enrico Bodo; Alessandro Triolo; Francesca Leonelli; Paola D'Angelo; Valentina Migliorati; Ruggero Caminiti
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-11
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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