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.
Sequencing of microbiome and characterization of metabolome revealed significantly different functions of fine root systems from four temperate tree species in a 26-year-old common garden forest.
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 used a combination of sophisticated laboratory incubations and field measurements to determine the role of microbial production and consumption of methane in soils with different exposure to tidal inundation
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.
