| The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Mmolecular Dynamics Simulations. | |
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MedLine Citation:
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PMID: 23051102 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Lorenzo Gontrani; Enrico Bodo; Alessandro Triolo; Francesca Leonelli; Paola D'Angelo; Valentina Migliorati; Ruggero Caminiti |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-10-11 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: - ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2012 Oct |
Date Detail:
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Created Date: 2012-10-11 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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