Tech Stack

Description

As a Computational Chemistry Intern, you will contribute to the Molecular Universe project by performing molecular dynamics simulations of advanced electrolyte systems for next-generation batteries. You'll execute full MD workflows, analyze structural and dynamic properties, build automated data pipelines, and collaborate with global teams to enhance simulation reproducibility and scalability.

Requirements

• PhD or PhD candidate in Computational Chemistry, Materials Science, Chemical Engineering, Physical Chemistry or related field
• Hands-on experience with molecular dynamics simulations for liquid-phase systems
• Familiarity with GROMACS, LAMMPS, OPENMM, or similar packages
• Experience with electrolyte systems, battery-related simulations, or sodium-ion systems strongly preferred
• Programming skills in Python or similar languages for data analysis and workflow automation

Responsibilities

• Support computational chemistry modeling and simulation of advanced electrolyte systems
• Perform molecular dynamics simulations for liquid-phase systems: system construction, structure generation, parameter setup
• Execute full MD workflow: job submission, HPC resource utilization, run monitoring, troubleshooting
• Analyze simulation results: RDF, coordination numbers, solvation structures, diffusion coefficients, ion transport
• Build automated data-processing pipelines and convert outputs into reports, visualizations, and presentations