Ion Solvation, Catalytic Interfaces, and Extreme Aqueous Environments: An Ab Initio Study of Liquid Water

PI Name: 
Robert A. DiStasio Jr.
PI Email:
Princeton University
Allocation Program: 
Allocation Hours at ALCF: 
350 Million
Research Domain: 

A highly accurate and detailed understanding of the microscopic structure of liquid water is of great importance to a number of fields, ranging from biology/biochemistry to energy storage and electrochemistry. At present there is no experimental methodology available to directly obtain the real‐space microscopic structure of liquid water. Computer‐based simulations can provide this information in a relatively straightforward manner. However, the quality of computer‐based predictions relies heavily upon the accuracy of the underlying potential used to describe the intra‐ and inter‐molecular interactions present in liquid water.

In this work, we seek to utilize highly accurate state‐of‐the‐art ab initio molecular dynamics (AIMD) simulations in conjunction with large‐scale massively parallel computer architectures to investigate the structure of liquid water in three different and important aqueous environments: (1) dilute aqueous ionic solutions, (2) a catalytic metal‐oxide interface, and (3) extreme aqueous environments. Each of these three environments represents drastically different underlying water structures. The outcome of this project will be an improved understanding of water which will aide advancements in a broad range of scientific and technological research frontiers.