Phenols are a major class of volatile organic compounds (VOC) whose reaction within, and partitioning between, the gas and liquid phases affects their lifetime within the atmosphere, the local oxidising capacity, and the extent of production of nitrophenols, which are toxic chemicals. In this work, a zero-dimension box model was constructed to quantify the relative importance of different nitra...

Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AMI and Stewart's PM3 methods. Correlations of heats ...

Abstract. Photooxidation of volatile organic compounds (VOCs) produces condensable oxidized organics (COOs) to yield secondary aerosol (SOA), but the fundamental chemical mechanism for gas-to-particle conversion remains uncertain. Here we elucidate production COOs and their roles in SOA brown carbon (BrC) formation from m-xylene oxidation by simultaneously monitoring evolution gas-phase product...

Pristine graphene (G) has not received much attention as a catalyst support, presumably due to its relative inertness as compared to reduced graphene oxide (RGO). In the present work, we used swollen liquid crystals (SLCs) as nano-reactors for graphene-palladium nanocomposites synthesis. The 'soft' confinement of SLCs directs the growth of palladium (Pd) nanoparticles over the G sheets. In this...