Thermodynamics of Deep Eutectic Solvents

Background

Deep eutectic solvents (DES) are a class of novel solvents comprised of organic cations and anions.  While ionic in nature, they remain liquid at room temperature and pressure, rather than solid.  In the liquid state, they possess a number of tunable solvent properties (such as density, viscosity, dielectric constant, and melting point) which can be tailored for a range of chemical and physical processes (reaction and separation) by careful choice of the cation and anion.  While DES hold much potential for the chemical industry, relatively little is known about their properties.  The goal of this project is to partner atomistic molecular simulations with experimental analytical chemistry to characterize and quantify the thermophysical properties of DES, and develop a molecular level understanding of their properties.

*Image taken from the following site.

Project Details

Molecular dynamics (MD) simulations will be utilized to examine DES thermophysical properties.  These simulations will model the interactions between the atomic constituents of DES molecules, and compute their properties from first principles.  Simulations will be carried out on the SDSM&T high performance computing cluster, and will utilize MD codes provided by Sandia National Laboratories (LAMMPS) and the University of Buffalo (etomica). An example of a simulation involving pure ionic liquids can be seen below.

Skills Development

• MD simulations
• Unix environments
• Measuring thermophysical properties with models
• Heat capacity
• Density
• Heats and volumes of mixing 
• Correlating properties with molecular features

Research Duties

• Build MD simulation for DES solvents 
• Run MD simulations on DES molecules
• Collect and analyze simulation results
• Calculate thermophysical properties using first principles techniques
• Graph trends
• Compare simulation data to experimental data 
• Summarize findings in technical reports
• Identify trends in data
• Provide insight to experimentalists  

Impact of Research

The physical properties computed by MD simulation and confirmed by experimentation will provide the basic information for designing future separation and reaction processes with DES.  As DES possess low volatilities, they do not evaporate easily, and therefore pose less of an environmental impact than conventional solvents used in the chemical industry.  In this regard, future processes using DES will be “greener” and more environmentally friendly by nature, thereby providing a substantial improvement to chemical processing.

Research Team

You will be working with both Dr. Benjamin and Dr. Raynie

Dr. Benjamin has expertise in modeling ionic solvent systems, tunable solvents, catalytic systems, and bioseparation systems using both MD and quantum mechanical approaches. He will serve as the lead on the project.

Dr. Raynie has experience in analytical chemistry, separations, bioprocessing, and green chemistry.  He will provide experimental insight and support for the project in the areas of green chemistry and model validation.

For more details on this project, contact the lead investigator:

kenneth.benjamin@sdsmt.edu