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.
Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.
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.
PNNL computing experts Robert Rallo and Court Corley contribute their knowledge to a recent DOE report on applications of AI to energy, materials, and the power grid.
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.
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.
PNNL is supporting the Department of Homeland Security Science and Technology Directorate's Chemical Security Analysis Center in improving capabilities to enhance detection and analysis of chemical threats.
Researchers devised a quantitative and predictive understanding of the cloud chemistry of biomass-burning organic gases helping increase the understanding of wildfires.
A new report highlights the results of an assessment PNNL conducted of field-portable detection products used by first responders to detect illicit substances like fentanyl in the field.
