Maggie Berrens

 

Research Interests

Dr. Berrens’s research focuses on leveraging high-performance computing to apply advanced computational simulation methods-including classical molecular dynamics, first-principles electronic structure techniques, and machine-learning-accelerated models-to investigate materials under extreme conditions and at complex interfaces at the atomic scale. Her research is driven by the goal of developing a fundamental and predictive understanding of these systems to enable molecular-level interpretation of experimental results and guiding future experimental design. Specific examples include:

• Performing large-scale molecular dynamics simulations to compute and interpret vibrational spectra of ice surfaces.
• Investigating the structural, dynamical, and electronic properties of aqueous systems under extreme confinement within two-dimensional materials.
• Benchmarking widely used equation-of-state and ionic transport models in the warm dense matter regime.

News Highlights

• https://www.llnl.gov/article/53981/nanotubes-lids-mimic-real-biology
• https://www.llnl.gov/article/53331/when-carbon-crystallizes-molecular-simulations-reveal-why-graphite-outshines-diamond
• https://www.llnl.gov/article/52561/order-disorder-closer-look-icy-surfaces