Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00421824" target="_blank" >RIV/61388963:_____/13:00421824 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp405292k" target="_blank" >http://dx.doi.org/10.1021/jp405292k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp405292k" target="_blank" >10.1021/jp405292k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

Popis výsledku v původním jazyce

Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed.

Název v anglickém jazyce

Molecular dynamics simulations of small halogenated organics at the air-water interface: implications in water treatment and atmospheric chemistry

Popis výsledku anglicky

Free energy profiles associated with transfer of chlorinated and brominated halomethane molecules from the gas phase across the water-vapor interface to the aqueous phase were calculated using classical molecular dynamics simulations. The investigated species include chloromethane (CH3Cl), bromomethane (CH3Br), dichloromethane (CH2Cl2), dibromomethane (CH2Br2), chloroform (CHCl3), and bromoform (CHBr3). The employed halomethane force field was tuned by scaling up the atomic charges to reproduce the experimental hydration free energies. The computed free energy profiles have a minimum at the water-vapor interface of about 12-15 kJmol(-1) relative to full hydration in the bulk liquid. This implies that the halomethanes exhibit enhanced interfacial concentrations in systems with large surface area per unit volume, such as air bubbles dispersed in water or water droplets dispersed in air. Implications for water treatment as well as for atmospheric chemistry are discussed.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA13-06181S" target="_blank" >GA13-06181S: Výzkum lipidových Langmuirových monovrstev a jejich interakce s atmosférickými oxidanty a polutanty pomocí molekulových simulací</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

117

Číslo periodika v rámci svazku

38

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

9205-9215

Kód UT WoS článku

000330079700010

EID výsledku v databázi Scopus

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