Multi-scale simulations of ionic liquid-based systems

Dnr:

SNIC 2017/1-252

Type:

SNAC Medium

Principal Investigator:

Xiaoyan Ji

Affiliation:

Luleå tekniska universitet

Start Date:

2017-05-30

End Date:

2018-06-01

Primary Classification:

10403: Materialkemi

Webpage:

https://www.ltu.se/staff/x/xiajix-1.33890?l=en

Allocation

Abstract

Research background: Ionic liquids (ILs) are one of the most important components of solutions and liquid chemistry, and are widely used in various fields of science. Today, ILs are now at the center of various “green” industrial innovation processes, where they play important roles in acid gas separation, tribology, biomass dissolution, absorption heat transformers and so on. It has been stated that ILs will revolutionize the process industry in the years to come. An absolute prerequisite for the application of ILs is the accurate knowledge of properties, including thermodynamic properties, interfacial properties as well as dynamic properties, etc. As the number of possible cation-anion combinations is simply enormous, a purely experimental laboratory approach becomes highly impractical. It is particularly essential to develop a reliable and predictive theoretical-model from molecule to laboratory and industry. Due to the complicated structure and interaction of ILs, no such model exists today to cover these extended scales. The research idea is to Task 1) develop a novel multi-scale modelling. We uniquely combine molecular (particle) modelling/ simulations (QC, MC/MD) and liquid/continuum modelling to a true hierarchical multiscale methodology, where we start from first principles and then advance to atomistic/molecular scale and meso-scale with particles, finally ending up with fluid-theoretical models towards macro-scale. Task 2) develop a classical density functional theory to represent the effect of the solid surface on the fluid properties when the scale goes down to nano-meters. Both of these developments need a lot of computation time, which makes it impossible to use personal computer. To speed up research progress, it is crucial to get requested HPC computer resources.