Molecular dynamics simulation of hydrogen fluoride mixtures with 1-ethyl-3-methylimidazolium fluoride: A simple model for the study of structural features
Article Abstract:
Room-temperature ionic liquids, RTILs, based on alkylimidazolium cations build up an interesting family of products and are considered as a promising solvent class for chemistry and electrochemistry. Their features are chemical and thermal stability, nonvolatility, high ionic conductivity, and a wide electrochemical potential window and a new RTIL is synthesized, the acidic 1-ethyl-3-methylimidazolium fluoride, which shows unique properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method
Article Abstract:
The force-matching method for obtaining effective force for condensed matter systems from ab initio molecular dynamics (MD) simulations is applied to fit a simple nonpolarizable two-site pairwise force field for liquid hydrogen fluoride (HF). The model is computationally cheap and compares favorably to many more computationally expensive potential energy functions for liquid HF.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Theoretical study of liquid hydrogen fluoride. Application of the averaged solvent electrostatic potential/molecular dynamics method
Article Abstract:
A QM/MM method was applied, which made use of mean field approximation to study hydrogen fluoride in the liquid phase. The results permitted to conclude that this kind of method yields satisfactory results for the thermodynamics and structural properties of the liquid HF.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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