Internal Structure of Incipient Soot from Acetylene Pyrolysis Obtained via Molecular Dynamics Simulations.

A series of reactive molecular dynamics simulations is used to study the internal structure of incipient soot particles obtained from acetylene pyrolysis. The simulations were performed using the ReaxFF potential at four different temperatures. The resulting soot particles are cataloged and analyzed to obtain statistics of their mass, volume, density, C/H ratio, number of cyclic structures, and other features. A total of 3324 incipient soot particles were analyzed in this study. Based on their structural characteristics, the incipient soot particles are classified into two classes, termed type 1 and type 2 incipient soot particles in this work. The radial distribution of density, cyclic (5-, 6-, or 7-member rings) structures, and C/H ratio inside the particles revealed a clear difference in the internal structure between type 1 and type 2 particles. These classes were further found to be well represented by the size of the particles, with smaller particles in type 1 and larger particles in type 2. The radial distributions of ring structures, density, and the C/H ratio indicated the presence of a dense core region in type 2 particles. In contrast, no clear evidence of the presence of a core was found in type 1 particles. In type 2 incipient soot particles, the boundary between the core and shell was found to be around 50-60% of the particle's radius of gyration.

Impact of traffic on air pollution in a mid-sized urban city during COVID-19 lockdowns.

In this study, we evaluated the changes in air pollutant concentrations around Milwaukee, WI, during and after lockdown due to the COVID-19 pandemic for a period of 126 days. Measurements of particulate matter (PM1, PM2.5, and PM10), NH3, H2S, and O3 + NO2, were made on a 74-km route of arterial and highway roads from April to August 2020 using a Sniffer 4D sensor mounted to a vehicle. Traffic volume during measurement periods were estimated from smartphone-based traffic data. From lockdown (March 24, 2020-June 11, 2020) to post-lockdown (June 12, 2020-August 26, 2020) median traffic volume increased roughly 30-84%, depending upon the road type. In addition, increases in mean concentrations of NH3 (277%), PM (220-307%), and O3 + NO2 (28%) were also observed. For both traffic and air pollutants, abrupt changes in the data were observed mid-June, shortly after lockdown measures were lifted in Milwaukee County. Indeed, traffic was able to explain up to 57% of PM, 47% of NH3, and 42% of O3 + NO2 variance in pollutant concentrations on arterial and highway road segments. Two arterial roads that did not have statistically significant changes in traffic patterns during the lockdown exhibited no statistically significant trends between traffic and air quality parameters. This study demonstrated that COVID-19 lockdowns in Milwaukee, WI, caused significant decreases in traffic, which in turn had a direct impact on air pollutants. It also highlights the need for traffic volume and air quality data at relevant spatial and temporal scales for accurately assessing source apportionment of combustion-based air pollutants, which cannot be captured with typical ground-based sensor systems.