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.

New research investigating water-lean solvents for carbon dioxide capture identifies the unique chemistry possible with their use, may lead to new design principles that move beyond single carbon capture.

Long-range electron transfer reactions play important roles in many chemical and biochemical processes. A new study demonstrates that a common organic host molecule can behave like an alkali metal in long-range electron transfer reactions.

Twinned nanocrystals have unique physical and chemical properties, a variety of which are detailed by a new study. These findings can help guide future efforts in controlling twinning and detwinning in gold nanoparticles.

IDREAM scientists capture electronic response to ionization.

A breakthrough in electron microscopy based on deep learning can automatically visualize and identify areas of interest, helping to speed advances in materials science.

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.

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.

IDREAM research shows the size of cations in highly concentrated nitrite solutions affects the production of radicals.

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.

In a new approach, quantum flow algorithms are used to simulate many-body systems on quantum computers and effectively describe chemical processes.

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.

Differences in water interactions lead to two gibbsite dissolution pathways modulated by solution acidity.

Machine learning methods and data science can uncover hidden patterns in nanoparticle synthesis conditions and property outcomes.

Irradiation in a sodium hydroxide solution increases the dissolution rate and particle roughness of gibbsite compared to dry irradiation.

From energy storage to cybersecurity, this 2023 wrap-up offers a glimpse of PNNL innovations with a seasonal twist.

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

1-propanol converts from a monomer into a trimer at aluminum sites within zeolite pores.

Researchers designed a new, highly efficient, stable redox-active material from neutral red dye that can efficiently capture CO2 from air.