A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.
Catalysts that efficiently transfer hydrogen for storage in organic hydrogen carriers are key for more sustainable generation and use of hydrogen. New research identifies activity descriptors that can accelerate novel catalyst development.
Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.
Researchers devised a quantitative and predictive understanding of the cloud chemistry of biomass-burning organic gases helping increase the understanding of wildfires.
A team of scientists at PNNL developed new computational models to predict the behavior of these impurities and reduce the expense and risk related to actinide metal production.
Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.
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.
Highly precise and controllable single-atom catalysts are affected by reaction conditions, which can alter the bonding around the atoms and the activity.
Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.
A combined experimental and theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.
