Research at
ATLAS GROUP
The rapid rise in world population, along with modern, twenty-first century lifestyles, have dramatically increased the global demand to conventional water and energy resources. Technologies developed to address these challenges have had irreversible effects on our planet, with the consequences of climate change beginning to manifest. To tackle these existential challenges, new approaches need to be realized; developments in modern computational material science represent a powerful and exciting avenue, with the potential for revolutionary solutions.
Catalysis and Energy Storage
We are particular interested in predictive assembly of nano-materials with desired properties for energy conversion and storage applications. We use a combination of first principle density functional theory and ab-initio molecular dynamics to understand the underlying reaction mechanism in various systems including Li-batteries and heterogeneous catalytic systems.
Spectroscopy
Modern spectroscopic tools can be useful in elucidating the properties of modern smart materials, which are often controlled by processes occurring at nanoscale surfaces. Currently we are focused on developing a theoretical and computational framework for simulating core-level spectroscopy.
Molecular Dynamics
We use a combination of classical and ab-initio molecular dynamics for Atomistic simulations of a various systems ranging form biological and inorganis to liquid/solid interfaces. We have also developed a model for the calculation of energy and entropy of systems from the trajectory of molecular dynamics (MD) simulations.
UCSD- MERSEC
- An $18 million boost to materials science research at UC San Diego
- Nobel Laureate Helps Celebrate Launch of Institute for Materials Discovery and Design
- Coupling Experiments to Theory to Build a Better Battery
- Quantum Destabilization of a Water Sandwich – Laws of Classical Physics Break Down
- San Diego Supercomputer Center to Help Create Science Gateway for New Materials Discovery
Interested to join ATLAS?
Highly motivated undergraduate and graduate students are encouraged to contact Prof. Pascal to discuss possible research opportunities.