Uptake of phenol on aerosol particles.
We present a study of the interaction between a phenol molecule and an aerosol particle. The aerosol particle is represented by a cluster of 128 water molecules. Using a classical approach, we present interaction energy surfaces for different relative distances and for three orientations of phenol relative to the particle. From the energy surfaces we find the reaction pathways with the largest interaction between the molecule and the particle. We use a quantum mechanics/molecular mechanics (QM/MM) method to calculate a potential energy curve for each reaction path. Coupled cluster methods are used for the part of the system described by quantum mechanics, while the part described by molecular mechanics is represented by a polarizable force field. We compare results obtained from the classical approach with the QM/MM results. Furthermore, we use the QM/MM results to calculate mass accommodation coefficients using a quantum-statistical (QM-ST) model and show how the mass accommodation coefficient depends on the relative orientation of phenol with respect to the aerosol particle.
Falsig
Hanne
H
Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark. hanne@theory.ki.ku.dk
Gross
Allan
A
Kongsted
Jacob
J
Osted
Anders
A
Sloth
Marianne
M
Mikkelsen
Kurt V
KV
Christiansen
Ove
O