Job Title

Research Engineer - Battery ModelingPosition OverviewQpiVolta Technologies is seeking a Research Engineer to work on accelerating battery modelingthrough advanced Machine Learning techniques. The ideal candidate will have a strong background in both computational chemistry and machine learning, with experience inmulti-scale modeling of materials and interfaces.Key Responsibilities● Develop and implement machine learning models for battery material interface andtransport phenomena.● Integrate multi-scale modeling approaches spanning quantum chemistry, moleculardynamics, and continuum models.● Apply and fine-tune ML force fields for accurate materials simulation.● Contribute to the development of battery design and optimization workflows.● Collaborate with interdisciplinary teams on battery modeling projects.Required Qualifications● Master’s degree in Chemistry, Materials Science, Chemical Engineering, Mathematics,Physics, or a related field.● Experience applying Large Language Models in Scientific Domains● Strong background in computational modeling at multiple scales:○ Density Functional Theory (DFT)○ Molecular Dynamics (MD)○ Coarse-grained modeling○ Continuum modeling● Experience with relevant software tools:○ LAMMPS for molecular dynamics simulations○ DFT software packages (e.g., VASP, Quantum ESPRESSO, or similar)○ PyBaMM, Battery Design Studio (Python Battery Mathematical Modelling)○ Battery design software toolsTechnical Skills● Demonstrated experience in:○ Machine learning model development and implementation○ Force field development and fine-tuning○ Integration of multi-scale modeling approaches○ Python programming and scientific computing libraries○ Version control systems (e.g., Git)Battery Modeling Workflow Experience● Proficiency in electrochemical modeling workflows:○ P2D (pseudo-two-dimensional) models for cell-level simulation○ SPM (single particle model) for simplified cell analysis○ Newman model implementation and modification○ Electrode-scale transport phenomena modeling● Familiarity with multi-physics coupling approaches:○ Thermal-electrochemical coupling○ Mechanical-electrochemical coupling○ Aging mechanisms integration● Experience with automated workflow tools:○ Battery parameter estimation pipelines○ Materials screening workflows○ Automated DFT calculation setup○ High-throughput simulation management● Understanding of different modeling scales:○ Atomistic simulations for interface phenomena○ Mesoscale modeling for particle interactions○ Cell-level performance prediction○ Pack-level thermal and electrical behaviorPreferred Qualifications● Previous research experience in battery materials or electrochemistry● Publications or contributions to papers/open source in relevant fields● Experience with high-performance computing environments● Knowledge of electrochemical characterization techniquesRequired Competencies● Strong analytical and problem-solving skills● Excellent programming and data analysis capabilities● Ability to work independently and as part of a team● Strong written and verbal communication skills● Strong programming skills preferably in Python● Experience with scientific documentation and technical writingProject Focus Areas● Battery material interface modeling● Transport phenomena simulation● Stability analysis across multiple scales● ML-accelerated materials discovery● Integration of quantum, molecular, and continuum approaches● Workflow optimization and automation