Pacific Northwest National Laboratory

About: Pacific Northwest National Laboratory is a facility organization based out in Richland, Washington, United States. It is known for research contribution in the topics: Catalysis & Aerosol. The organization has 11581 authors who have published 27934 publications receiving 1120489 citations. The organization is also known as: PNL & PNNL.

Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces

Abstract: In this paper, I present a review of the application of molecular dynamics simulation methods, including which polarizable potential models were used to describe interactions among species, to a variety of chemical and physical processes in solutions and at interfaces The main emphasis of the review is on recent advances in the understanding of ion solvation, molecular association, and molecular solvation at liquid interfaces The molecules discussed range from monovalent ions to molecular ions such as hydronium and nitrate ions The computed properties include potentials of mean force, surface potentials, surface tensions, and density profiles Comparisons with other simulation studies and experimental results were made and discussed in the review

Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth

Abstract: High-surface-area, nanostructured carbon is widely used for encapsulating sulfur and improving the cyclic stability of Li–S batteries, but the high carbon content and low packing density limit the specific energy that can be achieved. Here we report an approach that does not rely on sulfur encapsulation. We used a low-surface-area, open carbon fibre architecture to control the nucleation and growth of the sulfur species by manipulating the carbon surface chemistry and the solvent properties, such as donor number and Li+ diffusivity. Our approach facilitates the formation of large open spheres and prevents the production of an undesired insulating sulfur-containing film on the carbon surface. This mechanism leads to ~100% sulfur utilization, almost no capacity fading, over 99% coulombic efficiency and high energy density (1,835 Wh kg−1 and 2,317 Wh l−1). This finding offers an alternative approach for designing high-energy and low-cost Li–S batteries through controlling sulfur reaction on low-surface-area carbon. Sulfur encapsulation with nanoporous carbon is a widely adopted approach for Li–S batteries, but this often results in low sulfur utilization and low volumetric energy density. Here the authors report a non-encapsulation approach for the growth of S-containing species with low-surface-area carbon and high energy.

Author Correction: Reproducible, interactive, scalable and extensible microbiome data science using QIIME 2.

Abstract: In the version of this article initially published, some reference citations were incorrect. The three references to Jupyter Notebooks should have cited Kluyver et al. instead of Gonzalez et al. The reference to Qiita should have cited Gonzalez et al. instead of Schloss et al. The reference to mothur should have cited Schloss et al. instead of McMurdie & Holmes. The reference to phyloseq should have cited McMurdie & Holmes instead of Huber et al. The reference to Bioconductor should have cited Huber et al. instead of Franzosa et al. And the reference to the biobakery suite should have cited Franzosa et al. instead of Kluyver et al. The errors have been corrected in the HTML and PDF versions of the article.

Auger parameter measurements of zinc compounds relevant to zinc transport in the environment

Abstract: This paper reports x-ray generated photoelectron and Auger transition data for Zn compounds that have not been previously examined by XPS, with the objective of establishing a self-consistent data base for Zn compounds of environmental and geochemical importance. Additional Zn compounds were analyzed to allow comparison with existing Zn data. Specimens analyzed include: hydrozincite (Zn5(OH)6(CO3)2), sphalerite (ZnS), smithsonite (ZnCO3), willemite (ZnSiO4), franklinite (ZnFe2O4), ZnO, Zn(OH)2, ZnCl2 and Zn metal. Where possible, this data has been related to previously reported values using Wagner chemical-state (modified Auger parameter) plots. This self-consistent data base has been used to identify the Zn solids that form on CaCO3 in Zn2+ –CaCO3 suspension.