Quantum Scattering Calculations of Rates and Ion-Molecule Cross Sections of PFAS Compounds (CHIPS Funded Project)

Overview

The work will entail:

• Perform quantum scattering calculations of small PFAS molecules as well as possible replacement compounds for use in plasma etching of semiconductor chips using a suitable code (e.g. UKRMol+).
• Extending the capability of a scattering code to enable project goals.
• Collaborate with other project members to predict ion-molecule cross sections and reaction rates using machine learning models.
• Compare calculated results to results from other calculations and from experiment.
• Potentially interface with CFD modelers to incorporate calculated data into their models.
• Work to develop a knowledge base of the important properties of PFAS molecules for the etch process as a means of guiding the search for replacement compounds.
• Develop software to implement the goals stated above using an appropriate computer language (e.g., Fortran, C/C++, Python).
• Disseminating results through posters/seminars at international meetings and university seminars.
• Ensuring that all results, findings, data, software, etc. are correctly archived and transmitted through appropriate channels.

Qualifications

• A Ph.D. degree in Chemistry, Physics, Mathematics, Computer Science, Data Science, or a related field.
• 4+ years of relevant experience. Experience in quantum scattering calculations is required.
• Significant course work in one or more of chemistry, physics, mathematics, statistics and/or computer science.
• Ability to program in a modern computational language (e.g., Fortran, C/C++, Python).
• Strong oral and written communication skills.

Research Proposal

Key responsibilities will include but are not limited to:

• Algorithm development, implementation and analysis.
• Scientific and technical programming.
• Computation and analysis of data.
• Presentation of results at internal meetings, and occasional meetings with external stakeholders.
• Publication of results in appropriate journals and publication of data to a web-based database.
• Ensure that results, protocols, software, and documentation have been archived or otherwise transmitted to the larger organization.