Computational study of PAH adsorption at the ice-vapor interface with implications for PAH photochemistry in ice and snow

Ivan Gladich, Dana Nachtigallova, Martina Roeselova

Research output: Contribution to journalArticle

Abstract

Organic pollutants such as polycyclic aromatic hydrocarbons (PAH) undergo photochemical reactions on the snow and ice surfaces. The air-ice interface is a specific environment in which water molecules behave neither like a liquid nor like a solid. In this disordered interfacial region (the so-called quasi-liquid layer, QLL), the unique solute-solute and solute-solvent interactions result in the photoemission/absorption spectra of many species being distinctly different compared to their behavior in bulk water or at the air-water interface. In this work we present a combined molecular dynamics/ab initio computational approach to obtain information about the structural and energetic aspects of adsorption, the solute-solute interaction and the absorption and emission spectra of several PAH species (naphthalene, methylnaphthalene and dibenzylketone) in the ice-QLL. These results will help to improve the understanding of important atmospherically relevant chemical processes occurring at the air-ice interface in particular in the polar area.

Original languageEnglish
JournalACS National Meeting Book of Abstracts
Publication statusPublished - 2011
Externally publishedYes

Fingerprint

Photochemical reactions
Polycyclic Aromatic Hydrocarbons
Ice
Polycyclic aromatic hydrocarbons
Snow
Vapors
Adsorption
Water
Liquids
Air
Organic pollutants
Photoemission
Naphthalene
Molecular dynamics
Absorption spectra
Molecules

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

@article{301499ab550942e59e5d595b7929db31,
title = "Computational study of PAH adsorption at the ice-vapor interface with implications for PAH photochemistry in ice and snow",
abstract = "Organic pollutants such as polycyclic aromatic hydrocarbons (PAH) undergo photochemical reactions on the snow and ice surfaces. The air-ice interface is a specific environment in which water molecules behave neither like a liquid nor like a solid. In this disordered interfacial region (the so-called quasi-liquid layer, QLL), the unique solute-solute and solute-solvent interactions result in the photoemission/absorption spectra of many species being distinctly different compared to their behavior in bulk water or at the air-water interface. In this work we present a combined molecular dynamics/ab initio computational approach to obtain information about the structural and energetic aspects of adsorption, the solute-solute interaction and the absorption and emission spectra of several PAH species (naphthalene, methylnaphthalene and dibenzylketone) in the ice-QLL. These results will help to improve the understanding of important atmospherically relevant chemical processes occurring at the air-ice interface in particular in the polar area.",
author = "Ivan Gladich and Dana Nachtigallova and Martina Roeselova",
year = "2011",
language = "English",
journal = "ACS National Meeting Book of Abstracts",
issn = "0065-7727",
publisher = "American Chemical Society",

}

TY - JOUR

T1 - Computational study of PAH adsorption at the ice-vapor interface with implications for PAH photochemistry in ice and snow

AU - Gladich, Ivan

AU - Nachtigallova, Dana

AU - Roeselova, Martina

PY - 2011

Y1 - 2011

N2 - Organic pollutants such as polycyclic aromatic hydrocarbons (PAH) undergo photochemical reactions on the snow and ice surfaces. The air-ice interface is a specific environment in which water molecules behave neither like a liquid nor like a solid. In this disordered interfacial region (the so-called quasi-liquid layer, QLL), the unique solute-solute and solute-solvent interactions result in the photoemission/absorption spectra of many species being distinctly different compared to their behavior in bulk water or at the air-water interface. In this work we present a combined molecular dynamics/ab initio computational approach to obtain information about the structural and energetic aspects of adsorption, the solute-solute interaction and the absorption and emission spectra of several PAH species (naphthalene, methylnaphthalene and dibenzylketone) in the ice-QLL. These results will help to improve the understanding of important atmospherically relevant chemical processes occurring at the air-ice interface in particular in the polar area.

AB - Organic pollutants such as polycyclic aromatic hydrocarbons (PAH) undergo photochemical reactions on the snow and ice surfaces. The air-ice interface is a specific environment in which water molecules behave neither like a liquid nor like a solid. In this disordered interfacial region (the so-called quasi-liquid layer, QLL), the unique solute-solute and solute-solvent interactions result in the photoemission/absorption spectra of many species being distinctly different compared to their behavior in bulk water or at the air-water interface. In this work we present a combined molecular dynamics/ab initio computational approach to obtain information about the structural and energetic aspects of adsorption, the solute-solute interaction and the absorption and emission spectra of several PAH species (naphthalene, methylnaphthalene and dibenzylketone) in the ice-QLL. These results will help to improve the understanding of important atmospherically relevant chemical processes occurring at the air-ice interface in particular in the polar area.

UR - http://www.scopus.com/inward/record.url?scp=84861088118&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84861088118&partnerID=8YFLogxK

M3 - Article

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

SN - 0065-7727

ER -