The ice–air interface is an important locus of environmental chemical reactions. The
structure and dynamics of the ice surface impact the uptake of trace gases and kinetics of …

In this paper, we report grand canonical Monte Carlo simulations performed to characterize
the adsorption of four linear alcohol molecules, comprising between two and five carbon …

The adsorption of four aromatic hydrocarbon compounds, benzene, naphthalene,
anthracene, and phenanthrene, at the surface of Ih ice is investigated by grand canonical …

In this paper, we present a brief review of what has been learned about the adsorption
characteristics of various organic molecules at the surface of ice, from more than 15 years of …

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 …

For gaining insights into interactions in periodic systems, an analysis is developed based on
the fragment molecular orbital method combined with periodic boundary conditions. The …

Water adsorption around a formic acid aggregate has been studied by means of molecular
dynamics simulations in a large temperature range including tropospheric conditions …

In this paper, we use Grand Canonical Monte Carlo simulations to compare the adsorption
characteristics of two propanol isomers (1-and 2-propanol) on crystalline ice, at the …

Aniline has been found to have frequent environmental occurrence and high toxicity.
However, little study has been performed on its environmental fate. Here, we employed …

The adsorption of the fluorinated methane derivatives, CH n F4–n, at the (0001) surface of Ih
ice is studied by grand canonical Monte Carlo computer simulation at the tropospheric …