EASIUR-HR: A Model To Evaluate Exposure Inequality Caused by Ground-Level Sources of Primary Fine Particulate Matter.

People of color disproportionately bear the health impacts of air pollution, making air quality a critical environmental justice issue. However, quantitative analysis of the disproportionate impacts of emissions is rarely done due to a lack of suitable models. Our work develops a high-resolution reduced-complexity model (EASIUR-HR) to evaluate the disproportionate impacts of ground-level primary PM emissions.

Computational predictions of metal-macrocycle stability constants require accurate treatments of local solvent and pH effects.

Rational design of molecular chelating agents requires a detailed understanding of physicochemical ligand-metal interactions in solvent phase. Computational quantum chemistry methods should be able to provide this, but computational reports have shown poor accuracy when determining absolute binding constants for many chelating molecules. To understand why, we compare and benchmark static- and dynamics-based computational procedures for a range of monovalent and divalent cations binding to a conventional cryptand molecule: 2.