dftchemist

Business development in materials manufacturing and chemicals verticals for quantum chemistry SaaS product Promethium by QC Ware Corp. Representing QC Ware at conferences and workshops as an exhibitor and presentation of scientific papers. New account development and maintenance of existing accounts to transition from pay-as-you-go to annualized subscriptions and increased SaaS consumption. Customizing product demonstrations based on prospective client use cases. Deep understanding of technical customer needs, leading to preparation of proposals and prosecution towards final sale.

High-temperature materials program manager combining computational materials design, materials exposure testing (600-1800 F) in harsh environments and flowing fluids (acidified gas streams, molten salts), and integration of experimental results with science + data-driven life-time prediction modeling. Developing models for industry, DOE and DOD customers applying various methods including molecular simulation, multiphysics and data analytics/machine learning to predict high temperature oxidation, atmospheric corrosion, localized corrosion, hydrogen embrittlement & environmental cracking. Accelerating industry adoption of additive manufacturing through leading joint industry projects related to sour service qualification of corrosion resistant alloys with a focus on environmental assisted cracking resistance, participating in competitive DOE prize efforts for application of AM to the geothermal industry, and developing the US market for AM qualification services. Assisting customers in crafting and modeling decarbonization strategies including gas decommissioning, developing mindful and data-driven modeling tools for safe, efficient and equitable approaches for pipeline decommissioning. Branding activities related to sustainability and the energy transition, including development of tools and approaches to model materials-energy interactions in the circular economy.

Invented the first multiphysics model for the effectiveness of corrosion mitigation by organic inhibitors. Led the first integrated computational materials engineering (ICME) applications to materials corrosion and risk assessment. Created company initiatives to build and use digital twins for asset integrity and risk assessment. Pioneered sustainability and circular economy initiatives internally and in National Association of Corrosion Engineers professional society. Wrote and published position papers on advanced modeling of materials, materials sustainability, additive manufacturing and the energy transition.

Principal investigator coordinating Los Alamos Laboratory Directed Research and Development – Directed Research project in actinide surface science. Principal investigator coordinating multi-institute effort to provide fundamental science and modeling support to waste form development for DOE-NE's Fuel Cycle Research & Development program. Principal investigator for development of predictive models for initiation of stress- corrosion cracking (SCC) related to chemical pellet-clad interaction under CASL-MPO. Principal investigator for Collaborative Research & Development Agreement (CRADA) with Chevron Energy Technology Company.

Provided a first-principles description for the process of uranium hydrogen corrosion. Explored utility of embedded atom family of potentials to actinide materials.

Pioneered application of first-principles methods to problems in aqueous corrosion and electrocatalysis. Applied state-of-the-art modeling and simulation technologies to hydrogen embrittlement of nickel alloys in high purity water relevant to light-water reactors in the nuclear industry.

Implementation of Gould population analysis for extraction of chemical valence concepts from quantum theory. Co-authored population analysis and I/O modules for the object-oriented Fortran code TONTO, an open source computational chemistry package.