Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

The surface oxygen functionality of graphene oxide may be tuned using ultraviolet light, affecting how differently charged ions move through the material.

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.

Practical decontamination of industrial wastewater depends on energy-efficient separations. This study explored using ionic liquids as part of the process, enabling efficient electrochemical separation from aqueous solutions.

New research informs the development of foundational models for computational chemistry through hardware-software co-design.

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.

Reproducible workflows for binning and visualizing nuclear magnetic resonance spectra from environmental samples.

A simple gel-based system separates metals ions from a model solution of dissolved battery electrodes without the need for specialty chemicals, membranes, or toxic solvents.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

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.

A novel electrode functionalization strategy enables efficient removal of toxic heavy metals from wastewater.

A poem inspired by radioactive tank waste—“Can a Scientist Dream it Alone?”—was awarded first place in the Department of Energy’s Poetry of Science Art Contest.

PNNL is honoring its postdoctoral researchers as part of the fourteenth annual National Postdoc Appreciation Week with seven profiles of postdocs from around the Laboratory.

New research reveals enhanced CO2 transport across a polyether ether ketone membrane and water-lean solvent interface

Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.

A new review describes the insights that may be gained into important electrochemical processes using ion soft landing.

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.