ITR/AP: Expressive software for multiscale ab initio investigation of surface reactions in dielectric environments

Cornell University, Ithaca NY

Investigators

Abstract

Thomas Arias of Cornell University and Angeliki Rigos of Merrimack College are supported by the Division of Chemistry under the Information Technology Research (ITR) program to use expressive software to bring quantum computational techniques to the study of surface reactions in dielectric environments. This research is inherently interdisciplinary in nature, utilizing both surface physics and solution chemistry, and will be the first effort to include not only the surface but also reactants and solvents to enable a realistic description of experimental systems. Specific aims of this project are to: (1) develop a framework for an ab initio capability for extended systems in solution, (2) implement the dielectric continuum description with ultrasoft pseudopotential capability within the density functional theory (DFT++) framework, (3) apply the resulting software to study correction initiation reactions at the surface of chromium (III) oxide, (4) teach workshops on using the new methods and software to the research, industrial, and educational communities, and (5) expose high school and undergraduate students to quantum computing capabilities. The research outcomes are expected to enable new insights into corrosion of high-performance stainless steel alloys in high-temperature aqueous-salinated environments. Most high performance stainless steels contain chromium, which forms an oxide layer on the surface that protects the metal under ordinary conditions. However, stainless steel is often used at high temperatures and in salt solutions where damaging corrosion to the metal can occur rapidly, causing expensive industrial equipment failures. The outcomes from this project may lead to new insights into chemical corrosion processes, and help to enable technological developments that can improve the industrial utility of stainless steel under a variety of extreme environmental conditions. Free internet distribution of new computational software, workshops, and student exposure to computational quantum mechanics will enhance the broader research community.