Ionic liquids are a novel class of substances with
melting points below 100 ℃ and in some cases below room temperature or
even below 0 ℃. They often consist of cations substituted with hydrocarbon
chains such as various phosphonium or ammonium ions and anions substituted with
carboxylic acid residues such as borate ions. An important application of these
systems is various kinds of lubricants. Therefore knowledge of their rheology
is very interesting both from a scientific and technological point of view.
Since the structure of these substances is rather complicated it is difficult
to synthesize them and once they are synthesized it is difficult to purify
them. Consequently, it is very useful to perform molecular dynamics simulation
to determine their thermodynamic properties and transport coefficients, not
least the viscosity, in order to help organic chemists to select molecules with
promising properties to synthesise. In particular it is interesting to perform
shear flow simulations because this is a very good model of real lubrication
situations and it becomes possible determine how the molecular structure
changes with the shear rate and to relate the microscopic molecular structure
to macroscopic transport properties.
A session on the study of the rheology of ionic
liquids by molecular dynamics simulation would make it possible to bring
together senior experts on molecular dynamics and
synthesis chemists with students and postdocs and industrial development
engineers in order to spread the knowledge on molecular dynamics simulation of
rheological properties which is rather limited despite the fact that shear flow
simulations of been around for quite some time by now.
Session Organizer and Chair
Dr Sten SARMAN
related to rheology properties, measurement and molecular dynamic simulation of
ionic liquids are welcome in this session!