Related Experiment Video
Updated: Apr 4, 2026
A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
Molecular Simulations of Halomethanes at the Air/Ice Interface
A Habartová1, L Hormain2, E Pluhařová1,3
1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
Abstract:
Halogenated organics are emitted into the atmosphere from a variety of sources of both natural and anthropogenic origin. Their uptake at the surface of aerosols can affect their reactivity, for example, in processes that take part in ozone destruction due to production of reactive chlorine, bromine, and iodine radicals. Classical molecular dynamics (MD) simulations are carried out to investigate the interaction of small halomethane molecules of atmospheric relevance with a crystalline ice surface. The following halomethanes were studied: CH3Cl, CH2Cl2, CHCl3, CH3Br, CH2Br2, and CHBr3. MD simulations provide an invaluable insight into the adsorption behavior of halomethanes species. The adsorption energy is increasing as the number of halogen atoms is increasing. Moreover, brominated methanes exhibit a stronger interaction with the ice than their chlorinated analogs. Implications for the atmospheric chemistry are discussed.
More Related Videos
06:44From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
02:34Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
02:45Alkyl Halides
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
02:56Intermolecular Forces and Physical Properties
02:33Phase Transitions: Sublimation and Deposition
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
02:05Entropy and Solvation