Reactive MD Simulations of Electrochemical Oxide Interfaces at Mesoscale

PI Name: 
Subramanian Sankaranarayanan
PI Email:
Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
40 Million
Research Domain: 
Materials Science

Electrochemical oxide interfaces are at the center of a broad spectrum of physico-chemical systems relevant to energy security and environmental protection, ranging from electrochemical energy conversion/storage systems to corrosion surfaces. The goal of this project is to understand the growth mechanisms and transport phenomena occurring at and across these electrochemical interfaces at the atomistic and molecular levels.

The dynamic processes in such oxide interfaces combine the remarkable complexity of numerous interfacial reactions, transport phenomena, and interface structural evolution with the formidable subtleties of material defect chemistry. Breakthroughs in the fundamental understanding of mesoscale, or intermediate, electrochemical oxide interfaces will spur the design and development of novel functional oxide materials for emerging energy applications and biomedical technologies

Simulations from the project’s first year provided new perspective on the long-standing problem of corrosion initiation. This year, the researchers seek to perform atomistic simulations of the electric field effects on nanoscale oxide synthesis; develop simulation models to discover athermal synthesis routes; decouple thermal and electric field effects during nanoscale oxide sintering; perform atomistic simulations of nanoscale corrosion at electrochemical oxide interfaces; and probe sulphur’s effects on nanoscale corrosion and oxide breakdown. They will use the highly scalable molecular dynamics (MD) simulation codes, LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) and nanoscale MD (NAMD) software.