IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.
The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.
IDREAM researchers show that high concentrations of sodium hydroxide significantly impact the molecular and macroscale properties of sodium nitrite solutions.
IDREAM researchers assess the potential of photon-in/photon-out XFEL techniques to explore early time reaction steps and ultimately improve nuclear waste processing strategies.