DFT Study of the Formation of Atmospheric Aerosol Precursors from the Interaction between Sulfuric Acid and Benzenedicarboxylic Acid Molecules.

Dicarboxylic acids are ubiquitous products of the photooxidation of volatile organic compounds which are believed to play a significant role in the formation of secondary organic aerosols in the atmosphere. In this paper, we report high-level quantum investigations of the clustering properties of sulfuric acid and benzenedicarboxylic acid molecules. Up to four molecules have been considered in the calculations, and the behavior of the three isomers of the organic diacid species have been compared.

Extension of Kirkwood-Buff theory to solids and its application to the compressibility of fcc argon.

In fluids, the compressibility and related thermodynamic properties can be obtained from Kirkwood-Buff integrals (KBIs), i.e., infinite volume integrals over the radial distribution function (RDF).

New force field for GCMC simulations of D/H quantum sieving in pure silica zeolites.

We report a study on adsorption and coadsorption of H and D in FAU, MFI and CHA pure silica zeolites having different pore sizes and shapes. Adsorption capacities, selectivities, enthalpies and entropies are determined by combining experiments and GCMC simulations. We show that the force fields available in the literature cannot predict the adsorption equilibria below 77 K with sufficient accuracy.

Molecular Dynamics Simulations of the Interaction between Water Molecules and Aggregates of Acetic or Propionic Acid Molecules.

Water adsorption around small acetic and propionic acid aggregates has been studied by means of molecular dynamics simulation in the temperature range of 100-265 K as a function of the water content. Calculations have shown that acetic and propionic acid molecules behave similarly and that both the temperature and the water content have a strong influence on the behavior of the corresponding systems. Two situations have been evidenced for the acid-water aggregates, corresponding either to water adsorption on large acid grains at very low temperatures or to the formation of droplets consisting of acid molecules adsorbed at the surface of water aggregates at higher temperatures and high water content.