State-of-the Art Simulations of Liquid Phenomena

PI Name: 
Mark Gordon
PI Email:
Iowa State University
Allocation Program: 
Allocation Hours at ALCF: 
200 Million
Research Domain: 
Materials Science

This project will study liquid behaviors: both of the liquids themselves and of the behaviors of solutes in the liquids. Such studies are of paramount importance given that most chemical and biological processes occur in the liquid phase. Thus, high-quality quantum mechanics methods will be used to study water and ionic liquids and the important processes that occur in these liquids.

This project will examine the solvated proton, halides, NO3-, HSO4-, ClO4-, and SO4-2 because of their importance in many different aqueous chemical reactions. Researchers will perform high-level correlated ab initio calculations to address the key issues of water structure and bonding, and the nature of solvation of electrolytes that contain the aforementioned ions. Combined with molecular dynamics simulations, including periodic boundary conditions, these calculations will provide—for the first time—a systematic and highly accurate description and interpretation of these processes.

Ionic liquids are of particular interest for their potential abilities to improve the mass and/or charge transport in dye-sensitized solar cells and to be used as extractants, or with extractants, to separate complexes of the lanthanide elements. This is an important first step in the recovery of heavy elements that have been identified as “critical materials”—essential components in cellphones, computers, tablets, and household electronic devices. High-level electronic structure theory methods will be used—again for the first time—to study the properties of the relevant ionic liquids.