Accurate Properties Prediction for Ionic Liquids at Mesoscale Using New Coarse-Grained Molecular Dynamics Approach

Project description:
This project consists of three parts. In the first part of the project, systems of coarse-grained Ionic liquids will be modeled at mesoscale using molecular dynamics (MD) approach. New coarse-grained models for ionic liquids were developed in our lab based on the all-atomistic MD simulations performed by a research team from the NASA Ames Research Center. These MD simulations accurately predict most of ionic liquid properties when compared to experimental results. However, systems for these MD simulations are very limited both in size and in computational time. The goal of the first part of the project is to perform coarse-grained MD simulations for larger systems (100+ times larger) of the same ionic liquids to predict structure formation at large scale observed in experimental studies.
The main goal of the project is to accurately predict properties of coarse-grained ionic liquids mixed with different concentrations of water molecules. To accomplish this the second part of the project will focus on development of a new coarse-grained model for water molecules. First step will be to perform all-atom MD simulations of bulk water molecules using an accurate MD force field. The second step will be to develop new coarse-grained model for water molecules.
Accomplishment of these two steps will allow to proceed to the third part of the project. New systems of coarse-grained ionic liquids in water will be simulated at large length scale and large time scale. Predictions obtained from these simulations will allow better understanding of the processes occurring in ionic liquids – water solutions at molecular level.

Collaborators (non-UK)

Dr. Lawson, NASA Ames Research Center

Collaborators (UK)

Dr. Lu, Mechanical Engineering, Paducah Campus

Students

Jordan Garcia, Undergraduate Student (University Scholar)
Tyler Stoffel, Undergraduate Student (University Scholar)

Software

For this project the LAMMPS molecular dynamics simulator developed by Sandia National Laboratory will be used. This package is freely available to public. MPI is employed for the parallelization of the code.