Literature DB >> 19418509

What far-infrared spectra can contribute to the development of force fields for ionic liquids used in molecular dynamics simulations.

Thorsten Köddermann1, Koichi Fumino, Ralf Ludwig, José N Canongia Lopes, Agílio A H Pádua.   

Abstract

Symbiosis: Far-infrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).

Year:  2009        PMID： 19418509     DOI： 10.1002/cphc.200900144

Source DB:  PubMed          Journal:  Chemphyschem        ISSN： 1439-4235            Impact factor:   3.102


  2 in total

1.  Nanostructure domains, voids, and low-frequency spectra in binary mixtures of N,N-dimethylacetamide and ionic liquids with varying cationic size.

Authors:  Th Dhileep N Reddy; Bhabani S Mallik
Journal:  RSC Adv       Date:  2020-01-08       Impact factor: 4.036

2.  Thermodynamic, structural and dynamic properties of ionic liquids [C4mim][CF3COO], [C4mim][Br] in the condensed phase, using molecular simulations.

Authors:  Joel Sánchez-Badillo; Marco Gallo; Ricardo A Guirado-López; Jorge López-Lemus
Journal:  RSC Adv       Date:  2019-05-03       Impact factor: 4.036
  2 in total

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